5-(4-chloro-3-methylphenyl)-1-phenyl-N-[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-3-carboxamide

C27H30ClN3O — CID 73293898

IUPAC5-(4-chloro-3-methylphenyl)-1-phenyl-N-[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-3-carboxamide
SMILESCc1cc(-c2cc(C(=O)N[C@@H]3C(C)(C)[C@@H]4CC[C@@]3(C)C4)nn2-c2ccccc2)ccc1Cl
InChIInChI=1S/C27H30ClN3O/c1-17-14-18(10-11-21(17)28)23-15-22(30-31(23)20-8-6-5-7-9-20)24(32)29-25-26(2,3)19-12-13-27(25,4)16-19/h5-11,14-15,19,25H,12-13,16H2,1-4H3,(H,29,32)/t19-,25-,27+/m1/s1
InChIKeyIYKDWWVLNRESOH-JRLVAEJTSA-N
MW448.01 g/mol
LogP6.45
Rot. Bonds4

About 5-(4-chloro-3-methylphenyl)-1-phenyl-N-[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-3-carboxamide

5-(4-chloro-3-methylphenyl)-1-phenyl-N-[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-3-carboxamide (PubChem CID 73293898) has the molecular formula C27H30ClN3O and a molecular weight of 448.01 g/mol. Its IUPAC name is 5-(4-chloro-3-methylphenyl)-1-phenyl-N-[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(4-chloro-3-methylphenyl)-1-phenyl-N-[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-3-carboxamide
PubChem CID73293898
Molecular FormulaC27H30ClN3O
Molecular Weight448.01 g/mol
Exact Mass447.21
IUPAC Name5-(4-chloro-3-methylphenyl)-1-phenyl-N-[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-3-carboxamide
SMILESCc1cc(-c2cc(C(=O)N[C@@H]3C(C)(C)[C@@H]4CC[C@@]3(C)C4)nn2-c2ccccc2)ccc1Cl
InChIInChI=1S/C27H30ClN3O/c1-17-14-18(10-11-21(17)28)23-15-22(30-31(23)20-8-6-5-7-9-20)24(32)29-25-26(2,3)19-12-13-27(25,4)16-19/h5-11,14-15,19,25H,12-13,16H2,1-4H3,(H,29,32)/t19-,25-,27+/m1/s1
InChIKeyIYKDWWVLNRESOH-JRLVAEJTSA-N
XLogP6.45
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.01
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-3-methylphenyl)-1-phenyl-N-[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-3-carboxamide?
The IUPAC name of 5-(4-chloro-3-methylphenyl)-1-phenyl-N-[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-3-carboxamide (CID 73293898) is 5-(4-chloro-3-methylphenyl)-1-phenyl-N-[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-3-carboxamide.
What is the SMILES notation for 5-(4-chloro-3-methylphenyl)-1-phenyl-N-[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-3-carboxamide?
The canonical SMILES for 5-(4-chloro-3-methylphenyl)-1-phenyl-N-[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-3-carboxamide is Cc1cc(-c2cc(C(=O)N[C@@H]3C(C)(C)[C@@H]4CC[C@@]3(C)C4)nn2-c2ccccc2)ccc1Cl.
What is the InChIKey of 5-(4-chloro-3-methylphenyl)-1-phenyl-N-[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-3-carboxamide?
The InChIKey is IYKDWWVLNRESOH-JRLVAEJTSA-N. The full InChI is InChI=1S/C27H30ClN3O/c1-17-14-18(10-11-21(17)28)23-15-22(30-31(23)20-8-6-5-7-9-20)24(32)29-25-26(2,3)19-12-13-27(25,4)16-19/h5-11,14-15,19,25H,12-13,16H2,1-4H3,(H,29,32)/t19-,25-,27+/m1/s1.
What are the key properties of 5-(4-chloro-3-methylphenyl)-1-phenyl-N-[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-3-carboxamide?
5-(4-chloro-3-methylphenyl)-1-phenyl-N-[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-3-carboxamide has a molecular weight of 448.01 g/mol, XLogP of 6.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-3-methylphenyl)-1-phenyl-N-[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-3-carboxamide is sourced from PubChem (CID 73293898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).