N-[(4-chlorophenyl)methyl]-5-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide

C23H24ClN3O3S — CID 51662587

IUPACN-[(4-chlorophenyl)methyl]-5-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NCc3ccc(Cl)cc3)nn2[C@H]2CCS(=O)(=O)C2)cc1C
InChIInChI=1S/C23H24ClN3O3S/c1-15-3-6-18(11-16(15)2)22-12-21(26-27(22)20-9-10-31(29,30)14-20)23(28)25-13-17-4-7-19(24)8-5-17/h3-8,11-12,20H,9-10,13-14H2,1-2H3,(H,25,28)/t20-/m0/s1
InChIKeyVUHDGGFIAMCREP-FQEVSTJZSA-N
MW457.98 g/mol
LogP4.11
Rot. Bonds5

About N-[(4-chlorophenyl)methyl]-5-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide

N-[(4-chlorophenyl)methyl]-5-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide (PubChem CID 51662587) has the molecular formula C23H24ClN3O3S and a molecular weight of 457.98 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-5-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-5-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide
PubChem CID51662587
Molecular FormulaC23H24ClN3O3S
Molecular Weight457.98 g/mol
Exact Mass457.12
IUPAC NameN-[(4-chlorophenyl)methyl]-5-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NCc3ccc(Cl)cc3)nn2[C@H]2CCS(=O)(=O)C2)cc1C
InChIInChI=1S/C23H24ClN3O3S/c1-15-3-6-18(11-16(15)2)22-12-21(26-27(22)20-9-10-31(29,30)14-20)23(28)25-13-17-4-7-19(24)8-5-17/h3-8,11-12,20H,9-10,13-14H2,1-2H3,(H,25,28)/t20-/m0/s1
InChIKeyVUHDGGFIAMCREP-FQEVSTJZSA-N
XLogP4.11
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.98
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-chlorophenyl)methyl]-5-(3,4-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
CID 50753701
N-[2-(4-chlorophenyl)ethyl]-5-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide
CID 51662622
5-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)pyrazole-3-carboxamide
CID 51662571
5-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-methylbutyl)pyrazole-3-carboxamide
CID 28916651
1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]-5-phenylpyrazole-3-carboxamide
CID 42476036
1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide
CID 95860126
1-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(4-methoxyphenyl)ethyl]-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 51662434
N-butan-2-yl-5-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
CID 110295336
5-(3,4-dimethylphenyl)-N,1-bis(1,1-dioxothiolan-3-yl)-N-methylpyrazole-3-carboxamide
CID 50753795
5-(4-chlorophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]pyrazole-3-carboxamide
CID 124854826
N-(3-chloro-4-methylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 51662513
1-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 51662403

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-5-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-5-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide (CID 51662587) is N-[(4-chlorophenyl)methyl]-5-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-5-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-5-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide is Cc1ccc(-c2cc(C(=O)NCc3ccc(Cl)cc3)nn2[C@H]2CCS(=O)(=O)C2)cc1C.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-5-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide?
The InChIKey is VUHDGGFIAMCREP-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H24ClN3O3S/c1-15-3-6-18(11-16(15)2)22-12-21(26-27(22)20-9-10-31(29,30)14-20)23(28)25-13-17-4-7-19(24)8-5-17/h3-8,11-12,20H,9-10,13-14H2,1-2H3,(H,25,28)/t20-/m0/s1.
What are the key properties of N-[(4-chlorophenyl)methyl]-5-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide?
N-[(4-chlorophenyl)methyl]-5-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide has a molecular weight of 457.98 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-5-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 51662587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).