5-chloro-1,3-dimethyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]pyrazole-4-carboxamide

C18H23ClN4O3S — CID 46593410

IUPAC5-chloro-1,3-dimethyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]pyrazole-4-carboxamide
SMILESCc1nn(C)c(Cl)c1C(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C18H23ClN4O3S/c1-13-16(17(19)22(2)21-13)18(24)20-12-14-6-8-15(9-7-14)27(25,26)23-10-4-3-5-11-23/h6-9H,3-5,10-12H2,1-2H3,(H,20,24)
InChIKeyBJNNZCZDTJOWEX-UHFFFAOYSA-N
MW410.93 g/mol
LogP2.49
Rot. Bonds5

About 5-chloro-1,3-dimethyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]pyrazole-4-carboxamide

5-chloro-1,3-dimethyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]pyrazole-4-carboxamide (PubChem CID 46593410) has the molecular formula C18H23ClN4O3S and a molecular weight of 410.93 g/mol. Its IUPAC name is 5-chloro-1,3-dimethyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-1,3-dimethyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]pyrazole-4-carboxamide
PubChem CID46593410
Molecular FormulaC18H23ClN4O3S
Molecular Weight410.93 g/mol
Exact Mass410.12
IUPAC Name5-chloro-1,3-dimethyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]pyrazole-4-carboxamide
SMILESCc1nn(C)c(Cl)c1C(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C18H23ClN4O3S/c1-13-16(17(19)22(2)21-13)18(24)20-12-14-6-8-15(9-7-14)27(25,26)23-10-4-3-5-11-23/h6-9H,3-5,10-12H2,1-2H3,(H,20,24)
InChIKeyBJNNZCZDTJOWEX-UHFFFAOYSA-N
XLogP2.49
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.93
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-methylphenyl)methyl]-4-piperidin-1-ylsulfonylbenzamide
CID 2694596
2-chloro-6-fluoro-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide
CID 108736211
2-chloro-6-fluoro-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]benzamide
CID 108736084
1-methyl-4-pyrrolidin-1-ylsulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrole-2-carboxamide
CID 55737275
6-chloro-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]pyridine-3-carboxamide
CID 46592420
2-methyl-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111950847
3-chloro-4-hydroxy-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]benzamide
CID 18116541
N-[(4-piperidin-1-ylsulfonylphenyl)methyl]pyrazine-2-carboxamide
CID 51197502
2,2-dimethyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide
CID 51198880
N-[[4-(diethylsulfamoyl)phenyl]methyl]-4-piperidin-1-ylsulfonylbenzamide
CID 24549133
5-methyl-1-phenyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]pyrazole-3-carboxamide
CID 55756785
2-(4-hydroxyphenyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide
CID 78806095

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1,3-dimethyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]pyrazole-4-carboxamide?
The IUPAC name of 5-chloro-1,3-dimethyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]pyrazole-4-carboxamide (CID 46593410) is 5-chloro-1,3-dimethyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-chloro-1,3-dimethyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-chloro-1,3-dimethyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]pyrazole-4-carboxamide is Cc1nn(C)c(Cl)c1C(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of 5-chloro-1,3-dimethyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]pyrazole-4-carboxamide?
The InChIKey is BJNNZCZDTJOWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O3S/c1-13-16(17(19)22(2)21-13)18(24)20-12-14-6-8-15(9-7-14)27(25,26)23-10-4-3-5-11-23/h6-9H,3-5,10-12H2,1-2H3,(H,20,24).
What are the key properties of 5-chloro-1,3-dimethyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]pyrazole-4-carboxamide?
5-chloro-1,3-dimethyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]pyrazole-4-carboxamide has a molecular weight of 410.93 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1,3-dimethyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 46593410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).