1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide

C21H22N4O4S — CID 95860126

IUPAC1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NCc3ccncc3)nn2[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H22N4O4S/c1-29-18-4-2-16(3-5-18)20-12-19(21(26)23-13-15-6-9-22-10-7-15)24-25(20)17-8-11-30(27,28)14-17/h2-7,9-10,12,17H,8,11,13-14H2,1H3,(H,23,26)/t17-/m0/s1
InChIKeyNSENBAJYJZSTQM-KRWDZBQOSA-N
MW426.50 g/mol
LogP2.24
Rot. Bonds6

About 1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide

1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide (PubChem CID 95860126) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is 1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide
PubChem CID95860126
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Name1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NCc3ccncc3)nn2[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H22N4O4S/c1-29-18-4-2-16(3-5-18)20-12-19(21(26)23-13-15-6-9-22-10-7-15)24-25(20)17-8-11-30(27,28)14-17/h2-7,9-10,12,17H,8,11,13-14H2,1H3,(H,23,26)/t17-/m0/s1
InChIKeyNSENBAJYJZSTQM-KRWDZBQOSA-N
XLogP2.24
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-3-ylmethyl)pyrazole-3-carboxamide
CID 42272353
1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)-N-prop-2-enylpyrazole-3-carboxamide
CID 42341803
N-[(2-chlorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 20997385
1-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(4-methoxyphenyl)ethyl]-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 51662434
1-(1,1-dioxothiolan-3-yl)-N,5-bis(4-methoxyphenyl)pyrazole-3-carboxamide
CID 20997352
1-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(4-methoxyphenyl)ethyl]-5-phenylpyrazole-3-carboxamide
CID 42343543
N-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 42341833
N-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 20997349
N-(3-acetylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 42341723
N-(4-acetylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 42341728
N-[4-(dimethylamino)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 42272347

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide?
The IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide (CID 95860126) is 1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide is COc1ccc(-c2cc(C(=O)NCc3ccncc3)nn2[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide?
The InChIKey is NSENBAJYJZSTQM-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-29-18-4-2-16(3-5-18)20-12-19(21(26)23-13-15-6-9-22-10-7-15)24-25(20)17-8-11-30(27,28)14-17/h2-7,9-10,12,17H,8,11,13-14H2,1H3,(H,23,26)/t17-/m0/s1.
What are the key properties of 1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide?
1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide has a molecular weight of 426.50 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 95860126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).