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;methane;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanoic acid

C44H53F8N9O3 — CID 161043749

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]pentan-2-one;methane;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanoic acid
SMILESC.CC(C)c1c(N)cnn1-c1ccc(F)cc1.CCC(C(=O)Cc1cnn(-c2ccc(F)cc2)c1C(C)C)n1cc(C(F)(F)F)nc1C.CCC(C(=O)O)n1cc(C(F)(F)F)nc1C
InChIInChI=1S/C22H24F4N4O.C12H14FN3.C9H11F3N2O2.CH4/c1-5-18(29-12-20(22(24,25)26)28-14(29)4)19(31)10-15-11-27-30(21(15)13(2)3)17-8-6-16(23)7-9-17;1-8(2)12-11(14)7-15-16(12)10-5-3-9(13)4-6-10;1-3-6(8(15)16)14-4-7(9(10,11)12)13-5(14)2;/h6-9,11-13,18H,5,10H2,1-4H3;3-8H,14H2,1-2H3;4,6H,3H2,1-2H3,(H,15,16);1H4
InChIKeyUBFNHYWXJVDWIL-UHFFFAOYSA-N
MW907.95 g/mol
LogP11.02
Rot. Bonds12

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]pentan-2-one;methane;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanoic 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]pentan-2-one;methane;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanoic acid (PubChem CID 161043749) has the molecular formula C44H53F8N9O3 and a molecular weight of 907.95 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]pentan-2-one;methane;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanoic 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]pentan-2-one;methane;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanoic acid
PubChem CID161043749
Molecular FormulaC44H53F8N9O3
Molecular Weight907.95 g/mol
Exact Mass907.41
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]pentan-2-one;methane;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanoic acid
SMILESC.CC(C)c1c(N)cnn1-c1ccc(F)cc1.CCC(C(=O)Cc1cnn(-c2ccc(F)cc2)c1C(C)C)n1cc(C(F)(F)F)nc1C.CCC(C(=O)O)n1cc(C(F)(F)F)nc1C
InChIInChI=1S/C22H24F4N4O.C12H14FN3.C9H11F3N2O2.CH4/c1-5-18(29-12-20(22(24,25)26)28-14(29)4)19(31)10-15-11-27-30(21(15)13(2)3)17-8-6-16(23)7-9-17;1-8(2)12-11(14)7-15-16(12)10-5-3-9(13)4-6-10;1-3-6(8(15)16)14-4-7(9(10,11)12)13-5(14)2;/h6-9,11-13,18H,5,10H2,1-4H3;3-8H,14H2,1-2H3;4,6H,3H2,1-2H3,(H,15,16);1H4
InChIKeyUBFNHYWXJVDWIL-UHFFFAOYSA-N
XLogP11.02
TPSA151.67 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500907.95
LogP ≤ 511.02
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
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
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
2-[1-(4-Chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-1-[3-methyl-1-(trifluoromethyl)-5,6-dihydroimidazo[1,5-a]pyridin-5-yl]ethanone;2-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-1-[3-methyl-1-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl]ethanone
CID 158982900
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

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]pentan-2-one;methane;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanoic 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]pentan-2-one;methane;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanoic acid (CID 161043749) 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]pentan-2-one;methane;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanoic 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]pentan-2-one;methane;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanoic 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]pentan-2-one;methane;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanoic acid is C.CC(C)c1c(N)cnn1-c1ccc(F)cc1.CCC(C(=O)Cc1cnn(-c2ccc(F)cc2)c1C(C)C)n1cc(C(F)(F)F)nc1C.CCC(C(=O)O)n1cc(C(F)(F)F)nc1C.
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]pentan-2-one;methane;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanoic acid?
The InChIKey is UBFNHYWXJVDWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F4N4O.C12H14FN3.C9H11F3N2O2.CH4/c1-5-18(29-12-20(22(24,25)26)28-14(29)4)19(31)10-15-11-27-30(21(15)13(2)3)17-8-6-16(23)7-9-17;1-8(2)12-11(14)7-15-16(12)10-5-3-9(13)4-6-10;1-3-6(8(15)16)14-4-7(9(10,11)12)13-5(14)2;/h6-9,11-13,18H,5,10H2,1-4H3;3-8H,14H2,1-2H3;4,6H,3H2,1-2H3,(H,15,16);1H4.
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]pentan-2-one;methane;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanoic 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]pentan-2-one;methane;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanoic acid has a molecular weight of 907.95 g/mol, XLogP of 11.02, 12 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]pentan-2-one;methane;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanoic acid is sourced from PubChem (CID 161043749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).