1-(4-chlorophenyl)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

C19H16ClF6N5O2 — CID 47074482

IUPAC1-(4-chlorophenyl)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCn1ccnc1C(O)(CCNC(=O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H16ClF6N5O2/c1-30-9-8-28-16(30)17(33,19(24,25)26)6-7-27-15(32)13-10-29-31(14(13)18(21,22)23)12-4-2-11(20)3-5-12/h2-5,8-10,33H,6-7H2,1H3,(H,27,32)
InChIKeyZNBAASNVBRBIPS-UHFFFAOYSA-N
MW495.81 g/mol
LogP3.85
Rot. Bonds6

About 1-(4-chlorophenyl)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

1-(4-chlorophenyl)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 47074482) has the molecular formula C19H16ClF6N5O2 and a molecular weight of 495.81 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID47074482
Molecular FormulaC19H16ClF6N5O2
Molecular Weight495.81 g/mol
Exact Mass495.09
IUPAC Name1-(4-chlorophenyl)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCn1ccnc1C(O)(CCNC(=O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H16ClF6N5O2/c1-30-9-8-28-16(30)17(33,19(24,25)26)6-7-27-15(32)13-10-29-31(14(13)18(21,22)23)12-4-2-11(20)3-5-12/h2-5,8-10,33H,6-7H2,1H3,(H,27,32)
InChIKeyZNBAASNVBRBIPS-UHFFFAOYSA-N
XLogP3.85
TPSA84.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.81
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 47074482) is 1-(4-chlorophenyl)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is Cn1ccnc1C(O)(CCNC(=O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-(4-chlorophenyl)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is ZNBAASNVBRBIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF6N5O2/c1-30-9-8-28-16(30)17(33,19(24,25)26)6-7-27-15(32)13-10-29-31(14(13)18(21,22)23)12-4-2-11(20)3-5-12/h2-5,8-10,33H,6-7H2,1H3,(H,27,32).
What are the key properties of 1-(4-chlorophenyl)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-(4-chlorophenyl)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 495.81 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 47074482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).