1-methyl-N-[1-[4-[methyl(methylsulfonyl)amino]phenyl]ethyl]-3-phenylpyrazole-5-carboxamide

C21H24N4O3S — CID 155518421

IUPAC1-methyl-N-[1-[4-[methyl(methylsulfonyl)amino]phenyl]ethyl]-3-phenylpyrazole-5-carboxamide
SMILESCC(NC(=O)c1cc(-c2ccccc2)nn1C)c1ccc(N(C)S(C)(=O)=O)cc1
InChIInChI=1S/C21H24N4O3S/c1-15(16-10-12-18(13-11-16)25(3)29(4,27)28)22-21(26)20-14-19(23-24(20)2)17-8-6-5-7-9-17/h5-15H,1-4H3,(H,22,26)
InChIKeyVANORUOCOZTLIL-UHFFFAOYSA-N
MW412.52 g/mol
LogP2.97
Rot. Bonds6

About 1-methyl-N-[1-[4-[methyl(methylsulfonyl)amino]phenyl]ethyl]-3-phenylpyrazole-5-carboxamide

1-methyl-N-[1-[4-[methyl(methylsulfonyl)amino]phenyl]ethyl]-3-phenylpyrazole-5-carboxamide (PubChem CID 155518421) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 1-methyl-N-[1-[4-[methyl(methylsulfonyl)amino]phenyl]ethyl]-3-phenylpyrazole-5-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[1-[4-[methyl(methylsulfonyl)amino]phenyl]ethyl]-3-phenylpyrazole-5-carboxamide
PubChem CID155518421
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name1-methyl-N-[1-[4-[methyl(methylsulfonyl)amino]phenyl]ethyl]-3-phenylpyrazole-5-carboxamide
SMILESCC(NC(=O)c1cc(-c2ccccc2)nn1C)c1ccc(N(C)S(C)(=O)=O)cc1
InChIInChI=1S/C21H24N4O3S/c1-15(16-10-12-18(13-11-16)25(3)29(4,27)28)22-21(26)20-14-19(23-24(20)2)17-8-6-5-7-9-17/h5-15H,1-4H3,(H,22,26)
InChIKeyVANORUOCOZTLIL-UHFFFAOYSA-N
XLogP2.97
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[1-[4-[methyl(methylsulfonyl)amino]phenyl]ethyl]-3-phenylpyrazole-5-carboxamide?
The IUPAC name of 1-methyl-N-[1-[4-[methyl(methylsulfonyl)amino]phenyl]ethyl]-3-phenylpyrazole-5-carboxamide (CID 155518421) is 1-methyl-N-[1-[4-[methyl(methylsulfonyl)amino]phenyl]ethyl]-3-phenylpyrazole-5-carboxamide.
What is the SMILES notation for 1-methyl-N-[1-[4-[methyl(methylsulfonyl)amino]phenyl]ethyl]-3-phenylpyrazole-5-carboxamide?
The canonical SMILES for 1-methyl-N-[1-[4-[methyl(methylsulfonyl)amino]phenyl]ethyl]-3-phenylpyrazole-5-carboxamide is CC(NC(=O)c1cc(-c2ccccc2)nn1C)c1ccc(N(C)S(C)(=O)=O)cc1.
What is the InChIKey of 1-methyl-N-[1-[4-[methyl(methylsulfonyl)amino]phenyl]ethyl]-3-phenylpyrazole-5-carboxamide?
The InChIKey is VANORUOCOZTLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-15(16-10-12-18(13-11-16)25(3)29(4,27)28)22-21(26)20-14-19(23-24(20)2)17-8-6-5-7-9-17/h5-15H,1-4H3,(H,22,26).
What are the key properties of 1-methyl-N-[1-[4-[methyl(methylsulfonyl)amino]phenyl]ethyl]-3-phenylpyrazole-5-carboxamide?
1-methyl-N-[1-[4-[methyl(methylsulfonyl)amino]phenyl]ethyl]-3-phenylpyrazole-5-carboxamide has a molecular weight of 412.52 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[1-[4-[methyl(methylsulfonyl)amino]phenyl]ethyl]-3-phenylpyrazole-5-carboxamide is sourced from PubChem (CID 155518421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).