3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]butan-2-one;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine

C41H43Cl2F8N9O3 — CID 158939054

IUPAC3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]butan-2-one;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine
SMILESCC(C)c1c(N)cnn1-c1ccc(F)cc1.Cc1c(Cl)c(C(F)(F)F)nn1C(C)C(=O)Cc1cnn(-c2ccc(F)cc2)c1C(C)C.Cc1c(Cl)c(C(F)(F)F)nn1C(C)C(=O)O
InChIInChI=1S/C21H21ClF4N4O.C12H14FN3.C8H8ClF3N2O2/c1-11(2)19-14(10-27-30(19)16-7-5-15(23)6-8-16)9-17(31)12(3)29-13(4)18(22)20(28-29)21(24,25)26;1-8(2)12-11(14)7-15-16(12)10-5-3-9(13)4-6-10;1-3-5(9)6(8(10,11)12)13-14(3)4(2)7(15)16/h5-8,10-12H,9H2,1-4H3;3-8H,14H2,1-2H3;4H,1-2H3,(H,15,16)
InChIKeyJKADZZQAYFLTDK-UHFFFAOYSA-N
MW932.74 g/mol
LogP10.91
Rot. Bonds10

About 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]butan-2-one;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine

3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]butan-2-one;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine (PubChem CID 158939054) has the molecular formula C41H43Cl2F8N9O3 and a molecular weight of 932.74 g/mol. Its IUPAC name is 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]butan-2-one;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine.

Molecular Properties

Compound Name3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]butan-2-one;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine
PubChem CID158939054
Molecular FormulaC41H43Cl2F8N9O3
Molecular Weight932.74 g/mol
Exact Mass931.27
IUPAC Name3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]butan-2-one;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine
SMILESCC(C)c1c(N)cnn1-c1ccc(F)cc1.Cc1c(Cl)c(C(F)(F)F)nn1C(C)C(=O)Cc1cnn(-c2ccc(F)cc2)c1C(C)C.Cc1c(Cl)c(C(F)(F)F)nn1C(C)C(=O)O
InChIInChI=1S/C21H21ClF4N4O.C12H14FN3.C8H8ClF3N2O2/c1-11(2)19-14(10-27-30(19)16-7-5-15(23)6-8-16)9-17(31)12(3)29-13(4)18(22)20(28-29)21(24,25)26;1-8(2)12-11(14)7-15-16(12)10-5-3-9(13)4-6-10;1-3-5(9)6(8(10,11)12)13-14(3)4(2)7(15)16/h5-8,10-12H,9H2,1-4H3;3-8H,14H2,1-2H3;4H,1-2H3,(H,15,16)
InChIKeyJKADZZQAYFLTDK-UHFFFAOYSA-N
XLogP10.91
TPSA151.67 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500932.74
LogP ≤ 510.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]butan-2-one;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine with MolForge

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Related Compounds

3-[4-Chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-methylbutan-2-one;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropanoic acid;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine
CID 157222508
2-[4-Chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-[5-ethyl-1-(4-fluorophenyl)pyrazol-4-yl]propan-2-one;5-ethyl-1-(4-fluorophenyl)pyrazol-4-amine;methane
CID 157236412
2-[4-Chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-[5-ethyl-1-(4-fluorophenyl)pyrazol-4-yl]propan-2-one;5-ethyl-1-(4-fluorophenyl)pyrazol-4-amine
CID 158055973
1-(4-Fluorophenyl)-5-propan-2-ylpyrazol-4-amine;1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pentan-2-one;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanoic acid
CID 158159932
2-[4-Chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]propan-2-one;1-(4-fluorophenyl)-5-methylpyrazol-4-amine
CID 158205400
3-[4-Chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-methylbutan-2-one;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropanoic acid;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine;methane
CID 158295385
2-[4-Chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pentan-2-one;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine
CID 158472738
2-[4-Chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pentan-2-one;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine;methane
CID 158982820
1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine;(3S)-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-2-one;(2S)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanoic acid
CID 159248027
1-(4-Fluorophenyl)-5-propan-2-ylpyrazol-4-amine;1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-2-one;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanoic acid
CID 159248028
2-[4-Chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-[1-(4-fluorophenyl)-5-phenylpyrazol-4-yl]propan-2-one;1-(4-fluorophenyl)-5-phenylpyrazol-4-amine
CID 159411348
3-[4-Chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pentan-2-one;2-[3-chloro-2-methyl-4-(trifluoromethyl)pyrrol-1-yl]butanoic acid;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine
CID 159727239

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]butan-2-one;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine?
The IUPAC name of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]butan-2-one;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine (CID 158939054) is 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]butan-2-one;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine.
What is the SMILES notation for 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]butan-2-one;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine?
The canonical SMILES for 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]butan-2-one;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine is CC(C)c1c(N)cnn1-c1ccc(F)cc1.Cc1c(Cl)c(C(F)(F)F)nn1C(C)C(=O)Cc1cnn(-c2ccc(F)cc2)c1C(C)C.Cc1c(Cl)c(C(F)(F)F)nn1C(C)C(=O)O.
What is the InChIKey of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]butan-2-one;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine?
The InChIKey is JKADZZQAYFLTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF4N4O.C12H14FN3.C8H8ClF3N2O2/c1-11(2)19-14(10-27-30(19)16-7-5-15(23)6-8-16)9-17(31)12(3)29-13(4)18(22)20(28-29)21(24,25)26;1-8(2)12-11(14)7-15-16(12)10-5-3-9(13)4-6-10;1-3-5(9)6(8(10,11)12)13-14(3)4(2)7(15)16/h5-8,10-12H,9H2,1-4H3;3-8H,14H2,1-2H3;4H,1-2H3,(H,15,16).
What are the key properties of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]butan-2-one;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine?
3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]butan-2-one;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine has a molecular weight of 932.74 g/mol, XLogP of 10.91, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]butan-2-one;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine is sourced from PubChem (CID 158939054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).