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

C41H45F8N9O3 — CID 159248028

IUPAC1-(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
SMILESCC(C)c1c(N)cnn1-c1ccc(F)cc1.Cc1nc(C(F)(F)F)cn1C(C)C(=O)Cc1cnn(-c2ccc(F)cc2)c1C(C)C.Cc1nc(C(F)(F)F)cn1C(C)C(=O)O
InChIInChI=1S/C21H22F4N4O.C12H14FN3.C8H9F3N2O2/c1-12(2)20-15(10-26-29(20)17-7-5-16(22)6-8-17)9-18(30)13(3)28-11-19(21(23,24)25)27-14(28)4;1-8(2)12-11(14)7-15-16(12)10-5-3-9(13)4-6-10;1-4(7(14)15)13-3-6(8(9,10)11)12-5(13)2/h5-8,10-13H,9H2,1-4H3;3-8H,14H2,1-2H3;3-4H,1-2H3,(H,14,15)
InChIKeyKUXRRMDPBAPIMI-UHFFFAOYSA-N
MW863.85 g/mol
LogP9.60
Rot. Bonds10

About 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

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 (PubChem CID 159248028) has the molecular formula C41H45F8N9O3 and a molecular weight of 863.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID159248028
Molecular FormulaC41H45F8N9O3
Molecular Weight863.85 g/mol
Exact Mass863.35
IUPAC Name1-(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
SMILESCC(C)c1c(N)cnn1-c1ccc(F)cc1.Cc1nc(C(F)(F)F)cn1C(C)C(=O)Cc1cnn(-c2ccc(F)cc2)c1C(C)C.Cc1nc(C(F)(F)F)cn1C(C)C(=O)O
InChIInChI=1S/C21H22F4N4O.C12H14FN3.C8H9F3N2O2/c1-12(2)20-15(10-26-29(20)17-7-5-16(22)6-8-17)9-18(30)13(3)28-11-19(21(23,24)25)27-14(28)4;1-8(2)12-11(14)7-15-16(12)10-5-3-9(13)4-6-10;1-4(7(14)15)13-3-6(8(9,10)11)12-5(13)2/h5-8,10-13H,9H2,1-4H3;3-8H,14H2,1-2H3;3-4H,1-2H3,(H,14,15)
InChIKeyKUXRRMDPBAPIMI-UHFFFAOYSA-N
XLogP9.60
TPSA151.67 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500863.85
LogP ≤ 59.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

(2S)-3-[4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid
CID 89573969
2-Methyl-2-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoic acid
CID 153263517
N-[(3S,4R)-1-[(1-cyclopropylimidazol-2-yl)methyl]-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]acetamide
CID 157858969
5-Tert-butyl-1-(4-fluorophenyl)pyrazol-4-amine;1-[5-tert-butyl-1-(4-fluorophenyl)pyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-2-one;methane;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanoic acid
CID 157991910
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
4-chlorobenzoyl chloride;1-(4-chlorophenyl)-3-methylbutan-1-one;1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-amine;N-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanamide;4-chloro-N-propan-2-ylbenzenecarboximidoyl chloride;methane;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanoic acid
CID 158321834
1-(4-Fluorophenyl)-4-[2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pentyl]-5-propan-2-ylpyrazole;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine;4-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-1-ol;1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one;3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]oxolan-2-one
CID 158374579
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
1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]butan-2-one;1-[1-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-2-one;(3S)-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-2-one
CID 158706221
(3S)-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-2-one
CID 158706224
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1c(N)cnn1-c1ccc(F)cc1.Cc1nc(C(F)(F)F)cn1C(C)C(=O)Cc1cnn(-c2ccc(F)cc2)c1C(C)C.Cc1nc(C(F)(F)F)cn1C(C)C(=O)O.
What is the InChIKey of 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?
The InChIKey is KUXRRMDPBAPIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4N4O.C12H14FN3.C8H9F3N2O2/c1-12(2)20-15(10-26-29(20)17-7-5-16(22)6-8-17)9-18(30)13(3)28-11-19(21(23,24)25)27-14(28)4;1-8(2)12-11(14)7-15-16(12)10-5-3-9(13)4-6-10;1-4(7(14)15)13-3-6(8(9,10)11)12-5(13)2/h5-8,10-13H,9H2,1-4H3;3-8H,14H2,1-2H3;3-4H,1-2H3,(H,14,15).
What are the key properties of 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?
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 has a molecular weight of 863.85 g/mol, XLogP of 9.60, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159248028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).