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

C35H31Cl2F8N9O3 — CID 158205400

IUPAC2-[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
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)Cc1cnn(-c2ccc(F)cc2)c1C.Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)O.Cc1c(N)cnn1-c1ccc(F)cc1
InChIInChI=1S/C18H15ClF4N4O.C10H10FN3.C7H6ClF3N2O2/c1-10-12(8-24-27(10)14-5-3-13(20)4-6-14)7-15(28)9-26-11(2)16(19)17(25-26)18(21,22)23;1-7-10(12)6-13-14(7)9-4-2-8(11)3-5-9;1-3-5(8)6(7(9,10)11)12-13(3)2-4(14)15/h3-6,8H,7,9H2,1-2H3;2-6H,12H2,1H3;2H2,1H3,(H,14,15)
InChIKeyGBKZMPTXHAJVLW-UHFFFAOYSA-N
MW848.58 g/mol
LogP8.16
Rot. Bonds8

About 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

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 (PubChem CID 158205400) has the molecular formula C35H31Cl2F8N9O3 and a molecular weight of 848.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID158205400
Molecular FormulaC35H31Cl2F8N9O3
Molecular Weight848.58 g/mol
Exact Mass847.18
IUPAC Name2-[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
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)Cc1cnn(-c2ccc(F)cc2)c1C.Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)O.Cc1c(N)cnn1-c1ccc(F)cc1
InChIInChI=1S/C18H15ClF4N4O.C10H10FN3.C7H6ClF3N2O2/c1-10-12(8-24-27(10)14-5-3-13(20)4-6-14)7-15(28)9-26-11(2)16(19)17(25-26)18(21,22)23;1-7-10(12)6-13-14(7)9-4-2-8(11)3-5-9;1-3-5(8)6(7(9,10)11)12-13(3)2-4(14)15/h3-6,8H,7,9H2,1-2H3;2-6H,12H2,1H3;2H2,1H3,(H,14,15)
InChIKeyGBKZMPTXHAJVLW-UHFFFAOYSA-N
XLogP8.16
TPSA151.67 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500848.58
LogP ≤ 58.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 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 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
lithium;alumane;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(4-fluorophenyl)pyrazol-4-yl]-N-methylacetamide;4-ethyl-1-(4-fluorophenyl)pyrazole;1-(4-fluorophenyl)pyrazol-4-amine;2-[1-(4-fluorophenyl)pyrazol-4-yl]acetaldehyde;formic acid;hydride
CID 157783245
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
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
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
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
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
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)pyrazol-4-yl]propan-2-one;(4-fluorophenyl)boronic acid;1-(4-fluorophenyl)-4-nitropyrazole;1-(4-fluorophenyl)pyrazol-4-amine;4-nitro-1H-pyrazole
CID 159494070
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
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-propan-2-ylpyrazol-4-yl]propan-2-one;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine
CID 159832638

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)Cc1cnn(-c2ccc(F)cc2)c1C.Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)O.Cc1c(N)cnn1-c1ccc(F)cc1.
What is the InChIKey of 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?
The InChIKey is GBKZMPTXHAJVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF4N4O.C10H10FN3.C7H6ClF3N2O2/c1-10-12(8-24-27(10)14-5-3-13(20)4-6-14)7-15(28)9-26-11(2)16(19)17(25-26)18(21,22)23;1-7-10(12)6-13-14(7)9-4-2-8(11)3-5-9;1-3-5(8)6(7(9,10)11)12-13(3)2-4(14)15/h3-6,8H,7,9H2,1-2H3;2-6H,12H2,1H3;2H2,1H3,(H,14,15).
What are the key properties of 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?
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 has a molecular weight of 848.58 g/mol, XLogP of 8.16, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158205400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).