N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-(2,5-dimethylphenyl)sulfonyl-N-methylcyclopentane-1-carboxamide

C27H33N3O3S — CID 55465856

IUPACN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-(2,5-dimethylphenyl)sulfonyl-N-methylcyclopentane-1-carboxamide
SMILESCc1ccc(C)c(S(=O)(=O)C2(C(=O)N(C)Cc3c(C)nn(-c4ccccc4)c3C)CCCC2)c1
InChIInChI=1S/C27H33N3O3S/c1-19-13-14-20(2)25(17-19)34(32,33)27(15-9-10-16-27)26(31)29(5)18-24-21(3)28-30(22(24)4)23-11-7-6-8-12-23/h6-8,11-14,17H,9-10,15-16,18H2,1-5H3
InChIKeyHKTKAFICWXMJHX-UHFFFAOYSA-N
MW479.65 g/mol
LogP4.85
Rot. Bonds6

About N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-(2,5-dimethylphenyl)sulfonyl-N-methylcyclopentane-1-carboxamide

N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-(2,5-dimethylphenyl)sulfonyl-N-methylcyclopentane-1-carboxamide (PubChem CID 55465856) has the molecular formula C27H33N3O3S and a molecular weight of 479.65 g/mol. Its IUPAC name is N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-(2,5-dimethylphenyl)sulfonyl-N-methylcyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-(2,5-dimethylphenyl)sulfonyl-N-methylcyclopentane-1-carboxamide
PubChem CID55465856
Molecular FormulaC27H33N3O3S
Molecular Weight479.65 g/mol
Exact Mass479.22
IUPAC NameN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-(2,5-dimethylphenyl)sulfonyl-N-methylcyclopentane-1-carboxamide
SMILESCc1ccc(C)c(S(=O)(=O)C2(C(=O)N(C)Cc3c(C)nn(-c4ccccc4)c3C)CCCC2)c1
InChIInChI=1S/C27H33N3O3S/c1-19-13-14-20(2)25(17-19)34(32,33)27(15-9-10-16-27)26(31)29(5)18-24-21(3)28-30(22(24)4)23-11-7-6-8-12-23/h6-8,11-14,17H,9-10,15-16,18H2,1-5H3
InChIKeyHKTKAFICWXMJHX-UHFFFAOYSA-N
XLogP4.85
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.65
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-(2,5-dimethylphenyl)sulfonyl-N-methylcyclopentane-1-carboxamide?
The IUPAC name of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-(2,5-dimethylphenyl)sulfonyl-N-methylcyclopentane-1-carboxamide (CID 55465856) is N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-(2,5-dimethylphenyl)sulfonyl-N-methylcyclopentane-1-carboxamide.
What is the SMILES notation for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-(2,5-dimethylphenyl)sulfonyl-N-methylcyclopentane-1-carboxamide?
The canonical SMILES for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-(2,5-dimethylphenyl)sulfonyl-N-methylcyclopentane-1-carboxamide is Cc1ccc(C)c(S(=O)(=O)C2(C(=O)N(C)Cc3c(C)nn(-c4ccccc4)c3C)CCCC2)c1.
What is the InChIKey of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-(2,5-dimethylphenyl)sulfonyl-N-methylcyclopentane-1-carboxamide?
The InChIKey is HKTKAFICWXMJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3S/c1-19-13-14-20(2)25(17-19)34(32,33)27(15-9-10-16-27)26(31)29(5)18-24-21(3)28-30(22(24)4)23-11-7-6-8-12-23/h6-8,11-14,17H,9-10,15-16,18H2,1-5H3.
What are the key properties of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-(2,5-dimethylphenyl)sulfonyl-N-methylcyclopentane-1-carboxamide?
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-(2,5-dimethylphenyl)sulfonyl-N-methylcyclopentane-1-carboxamide has a molecular weight of 479.65 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-(2,5-dimethylphenyl)sulfonyl-N-methylcyclopentane-1-carboxamide is sourced from PubChem (CID 55465856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).