N-[5-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoyl]-2-methylphenyl]-5-(2-chlorophenyl)thiophene-2-carboxamide

C33H31ClN4O2S — CID 155518052

IUPACN-[5-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoyl]-2-methylphenyl]-5-(2-chlorophenyl)thiophene-2-carboxamide
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)c2ccc(C)c(NC(=O)c3ccc(-c4ccccc4Cl)s3)c2)cc1
InChIInChI=1S/C33H31ClN4O2S/c1-20-10-14-23(15-11-20)38-30(19-29(37-38)33(3,4)5)36-31(39)22-13-12-21(2)26(18-22)35-32(40)28-17-16-27(41-28)24-8-6-7-9-25(24)34/h6-19H,1-5H3,(H,35,40)(H,36,39)
InChIKeyWLIMAFKCQRDWMB-UHFFFAOYSA-N
MW583.16 g/mol
LogP8.67
Rot. Bonds6

About N-[5-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoyl]-2-methylphenyl]-5-(2-chlorophenyl)thiophene-2-carboxamide

N-[5-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoyl]-2-methylphenyl]-5-(2-chlorophenyl)thiophene-2-carboxamide (PubChem CID 155518052) has the molecular formula C33H31ClN4O2S and a molecular weight of 583.16 g/mol. Its IUPAC name is N-[5-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoyl]-2-methylphenyl]-5-(2-chlorophenyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoyl]-2-methylphenyl]-5-(2-chlorophenyl)thiophene-2-carboxamide
PubChem CID155518052
Molecular FormulaC33H31ClN4O2S
Molecular Weight583.16 g/mol
Exact Mass582.19
IUPAC NameN-[5-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoyl]-2-methylphenyl]-5-(2-chlorophenyl)thiophene-2-carboxamide
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)c2ccc(C)c(NC(=O)c3ccc(-c4ccccc4Cl)s3)c2)cc1
InChIInChI=1S/C33H31ClN4O2S/c1-20-10-14-23(15-11-20)38-30(19-29(37-38)33(3,4)5)36-31(39)22-13-12-21(2)26(18-22)35-32(40)28-17-16-27(41-28)24-8-6-7-9-25(24)34/h6-19H,1-5H3,(H,35,40)(H,36,39)
InChIKeyWLIMAFKCQRDWMB-UHFFFAOYSA-N
XLogP8.67
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.16
LogP ≤ 58.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoyl]-2-methylphenyl]-5-(2-chlorophenyl)thiophene-2-carboxamide?
The IUPAC name of N-[5-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoyl]-2-methylphenyl]-5-(2-chlorophenyl)thiophene-2-carboxamide (CID 155518052) is N-[5-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoyl]-2-methylphenyl]-5-(2-chlorophenyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[5-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoyl]-2-methylphenyl]-5-(2-chlorophenyl)thiophene-2-carboxamide?
The canonical SMILES for N-[5-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoyl]-2-methylphenyl]-5-(2-chlorophenyl)thiophene-2-carboxamide is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)c2ccc(C)c(NC(=O)c3ccc(-c4ccccc4Cl)s3)c2)cc1.
What is the InChIKey of N-[5-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoyl]-2-methylphenyl]-5-(2-chlorophenyl)thiophene-2-carboxamide?
The InChIKey is WLIMAFKCQRDWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClN4O2S/c1-20-10-14-23(15-11-20)38-30(19-29(37-38)33(3,4)5)36-31(39)22-13-12-21(2)26(18-22)35-32(40)28-17-16-27(41-28)24-8-6-7-9-25(24)34/h6-19H,1-5H3,(H,35,40)(H,36,39).
What are the key properties of N-[5-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoyl]-2-methylphenyl]-5-(2-chlorophenyl)thiophene-2-carboxamide?
N-[5-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoyl]-2-methylphenyl]-5-(2-chlorophenyl)thiophene-2-carboxamide has a molecular weight of 583.16 g/mol, XLogP of 8.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoyl]-2-methylphenyl]-5-(2-chlorophenyl)thiophene-2-carboxamide is sourced from PubChem (CID 155518052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).