2-(4-chlorophenyl)-1-[(3-fluorophenyl)methyl]-3-oxo-N-[(2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrazole-4-carboxamide

C27H29ClFN3O2 — CID 71212843

IUPAC2-(4-chlorophenyl)-1-[(3-fluorophenyl)methyl]-3-oxo-N-[(2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrazole-4-carboxamide
SMILESC[C@@H]1C2C[C@@H](C[C@H]1NC(=O)c1cn(Cc3cccc(F)c3)n(-c3ccc(Cl)cc3)c1=O)C2(C)C
InChIInChI=1S/C27H29ClFN3O2/c1-16-23-12-18(27(23,2)3)13-24(16)30-25(33)22-15-31(14-17-5-4-6-20(29)11-17)32(26(22)34)21-9-7-19(28)8-10-21/h4-11,15-16,18,23-24H,12-14H2,1-3H3,(H,30,33)/t16-,18+,23?,24-/m1/s1
InChIKeyCVQACFVGUHIQBP-BIBNSZFOSA-N
MW482.00 g/mol
LogP5.28
Rot. Bonds5

About 2-(4-chlorophenyl)-1-[(3-fluorophenyl)methyl]-3-oxo-N-[(2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrazole-4-carboxamide

2-(4-chlorophenyl)-1-[(3-fluorophenyl)methyl]-3-oxo-N-[(2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrazole-4-carboxamide (PubChem CID 71212843) has the molecular formula C27H29ClFN3O2 and a molecular weight of 482.00 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[(3-fluorophenyl)methyl]-3-oxo-N-[(2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-[(3-fluorophenyl)methyl]-3-oxo-N-[(2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrazole-4-carboxamide
PubChem CID71212843
Molecular FormulaC27H29ClFN3O2
Molecular Weight482.00 g/mol
Exact Mass481.19
IUPAC Name2-(4-chlorophenyl)-1-[(3-fluorophenyl)methyl]-3-oxo-N-[(2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrazole-4-carboxamide
SMILESC[C@@H]1C2C[C@@H](C[C@H]1NC(=O)c1cn(Cc3cccc(F)c3)n(-c3ccc(Cl)cc3)c1=O)C2(C)C
InChIInChI=1S/C27H29ClFN3O2/c1-16-23-12-18(27(23,2)3)13-24(16)30-25(33)22-15-31(14-17-5-4-6-20(29)11-17)32(26(22)34)21-9-7-19(28)8-10-21/h4-11,15-16,18,23-24H,12-14H2,1-3H3,(H,30,33)/t16-,18+,23?,24-/m1/s1
InChIKeyCVQACFVGUHIQBP-BIBNSZFOSA-N
XLogP5.28
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.00
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(4-chlorophenyl)-1-[(3-fluorophenyl)methyl]-3-oxo-N-[(2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-[(3-fluorophenyl)methyl]-3-oxo-N-[(2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrazole-4-carboxamide?
The IUPAC name of 2-(4-chlorophenyl)-1-[(3-fluorophenyl)methyl]-3-oxo-N-[(2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrazole-4-carboxamide (CID 71212843) is 2-(4-chlorophenyl)-1-[(3-fluorophenyl)methyl]-3-oxo-N-[(2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrazole-4-carboxamide.
What is the SMILES notation for 2-(4-chlorophenyl)-1-[(3-fluorophenyl)methyl]-3-oxo-N-[(2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrazole-4-carboxamide?
The canonical SMILES for 2-(4-chlorophenyl)-1-[(3-fluorophenyl)methyl]-3-oxo-N-[(2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrazole-4-carboxamide is C[C@@H]1C2C[C@@H](C[C@H]1NC(=O)c1cn(Cc3cccc(F)c3)n(-c3ccc(Cl)cc3)c1=O)C2(C)C.
What is the InChIKey of 2-(4-chlorophenyl)-1-[(3-fluorophenyl)methyl]-3-oxo-N-[(2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrazole-4-carboxamide?
The InChIKey is CVQACFVGUHIQBP-BIBNSZFOSA-N. The full InChI is InChI=1S/C27H29ClFN3O2/c1-16-23-12-18(27(23,2)3)13-24(16)30-25(33)22-15-31(14-17-5-4-6-20(29)11-17)32(26(22)34)21-9-7-19(28)8-10-21/h4-11,15-16,18,23-24H,12-14H2,1-3H3,(H,30,33)/t16-,18+,23?,24-/m1/s1.
What are the key properties of 2-(4-chlorophenyl)-1-[(3-fluorophenyl)methyl]-3-oxo-N-[(2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrazole-4-carboxamide?
2-(4-chlorophenyl)-1-[(3-fluorophenyl)methyl]-3-oxo-N-[(2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrazole-4-carboxamide has a molecular weight of 482.00 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-[(3-fluorophenyl)methyl]-3-oxo-N-[(2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrazole-4-carboxamide is sourced from PubChem (CID 71212843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).