1-tert-butyl-N-[4-chloro-3-[[(1R,2R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]phenyl]-5-(4-fluorophenyl)pyrazole-4-carboxamide

C31H36ClFN4O2 — CID 143452336

IUPAC1-tert-butyl-N-[4-chloro-3-[[(1R,2R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]phenyl]-5-(4-fluorophenyl)pyrazole-4-carboxamide
SMILESC[C@@H]1[C@H]2CC(C[C@H]1NC(=O)c1cc(NC(=O)c3cnn(C(C)(C)C)c3-c3ccc(F)cc3)ccc1Cl)C2(C)C
InChIInChI=1S/C31H36ClFN4O2/c1-17-24-13-19(31(24,5)6)14-26(17)36-28(38)22-15-21(11-12-25(22)32)35-29(39)23-16-34-37(30(2,3)4)27(23)18-7-9-20(33)10-8-18/h7-12,15-17,19,24,26H,13-14H2,1-6H3,(H,35,39)(H,36,38)/t17-,19?,24-,26-/m1/s1
InChIKeyZRCOVICBBBGNHG-DRFUWUEISA-N
MW551.11 g/mol
LogP7.15
Rot. Bonds5

About 1-tert-butyl-N-[4-chloro-3-[[(1R,2R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]phenyl]-5-(4-fluorophenyl)pyrazole-4-carboxamide

1-tert-butyl-N-[4-chloro-3-[[(1R,2R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]phenyl]-5-(4-fluorophenyl)pyrazole-4-carboxamide (PubChem CID 143452336) has the molecular formula C31H36ClFN4O2 and a molecular weight of 551.11 g/mol. Its IUPAC name is 1-tert-butyl-N-[4-chloro-3-[[(1R,2R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]phenyl]-5-(4-fluorophenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-[4-chloro-3-[[(1R,2R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]phenyl]-5-(4-fluorophenyl)pyrazole-4-carboxamide
PubChem CID143452336
Molecular FormulaC31H36ClFN4O2
Molecular Weight551.11 g/mol
Exact Mass550.25
IUPAC Name1-tert-butyl-N-[4-chloro-3-[[(1R,2R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]phenyl]-5-(4-fluorophenyl)pyrazole-4-carboxamide
SMILESC[C@@H]1[C@H]2CC(C[C@H]1NC(=O)c1cc(NC(=O)c3cnn(C(C)(C)C)c3-c3ccc(F)cc3)ccc1Cl)C2(C)C
InChIInChI=1S/C31H36ClFN4O2/c1-17-24-13-19(31(24,5)6)14-26(17)36-28(38)22-15-21(11-12-25(22)32)35-29(39)23-16-34-37(30(2,3)4)27(23)18-7-9-20(33)10-8-18/h7-12,15-17,19,24,26H,13-14H2,1-6H3,(H,35,39)(H,36,38)/t17-,19?,24-,26-/m1/s1
InChIKeyZRCOVICBBBGNHG-DRFUWUEISA-N
XLogP7.15
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.11
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-tert-butyl-N-[4-chloro-3-[[(1R,2R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]phenyl]-5-(4-fluorophenyl)pyrazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[4-chloro-3-[[(1R,2R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]phenyl]-5-(4-fluorophenyl)pyrazole-4-carboxamide?
The IUPAC name of 1-tert-butyl-N-[4-chloro-3-[[(1R,2R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]phenyl]-5-(4-fluorophenyl)pyrazole-4-carboxamide (CID 143452336) is 1-tert-butyl-N-[4-chloro-3-[[(1R,2R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]phenyl]-5-(4-fluorophenyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-[4-chloro-3-[[(1R,2R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]phenyl]-5-(4-fluorophenyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-tert-butyl-N-[4-chloro-3-[[(1R,2R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]phenyl]-5-(4-fluorophenyl)pyrazole-4-carboxamide is C[C@@H]1[C@H]2CC(C[C@H]1NC(=O)c1cc(NC(=O)c3cnn(C(C)(C)C)c3-c3ccc(F)cc3)ccc1Cl)C2(C)C.
What is the InChIKey of 1-tert-butyl-N-[4-chloro-3-[[(1R,2R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]phenyl]-5-(4-fluorophenyl)pyrazole-4-carboxamide?
The InChIKey is ZRCOVICBBBGNHG-DRFUWUEISA-N. The full InChI is InChI=1S/C31H36ClFN4O2/c1-17-24-13-19(31(24,5)6)14-26(17)36-28(38)22-15-21(11-12-25(22)32)35-29(39)23-16-34-37(30(2,3)4)27(23)18-7-9-20(33)10-8-18/h7-12,15-17,19,24,26H,13-14H2,1-6H3,(H,35,39)(H,36,38)/t17-,19?,24-,26-/m1/s1.
What are the key properties of 1-tert-butyl-N-[4-chloro-3-[[(1R,2R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]phenyl]-5-(4-fluorophenyl)pyrazole-4-carboxamide?
1-tert-butyl-N-[4-chloro-3-[[(1R,2R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]phenyl]-5-(4-fluorophenyl)pyrazole-4-carboxamide has a molecular weight of 551.11 g/mol, XLogP of 7.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[4-chloro-3-[[(1R,2R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]phenyl]-5-(4-fluorophenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 143452336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).