N-[(3R)-3-cyanothiolan-3-yl]-1-(2-methoxy-5-methylphenyl)pyrazole-3-carboxamide

C17H18N4O2S — CID 95239426

IUPACN-[(3R)-3-cyanothiolan-3-yl]-1-(2-methoxy-5-methylphenyl)pyrazole-3-carboxamide
SMILESCOc1ccc(C)cc1-n1ccc(C(=O)N[C@@]2(C#N)CCSC2)n1
InChIInChI=1S/C17H18N4O2S/c1-12-3-4-15(23-2)14(9-12)21-7-5-13(20-21)16(22)19-17(10-18)6-8-24-11-17/h3-5,7,9H,6,8,11H2,1-2H3,(H,19,22)/t17-/m1/s1
InChIKeyMQEVMQKTQLOMGG-QGZVFWFLSA-N
MW342.42 g/mol
LogP2.32
Rot. Bonds4

About N-[(3R)-3-cyanothiolan-3-yl]-1-(2-methoxy-5-methylphenyl)pyrazole-3-carboxamide

N-[(3R)-3-cyanothiolan-3-yl]-1-(2-methoxy-5-methylphenyl)pyrazole-3-carboxamide (PubChem CID 95239426) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is N-[(3R)-3-cyanothiolan-3-yl]-1-(2-methoxy-5-methylphenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3R)-3-cyanothiolan-3-yl]-1-(2-methoxy-5-methylphenyl)pyrazole-3-carboxamide
PubChem CID95239426
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC NameN-[(3R)-3-cyanothiolan-3-yl]-1-(2-methoxy-5-methylphenyl)pyrazole-3-carboxamide
SMILESCOc1ccc(C)cc1-n1ccc(C(=O)N[C@@]2(C#N)CCSC2)n1
InChIInChI=1S/C17H18N4O2S/c1-12-3-4-15(23-2)14(9-12)21-7-5-13(20-21)16(22)19-17(10-18)6-8-24-11-17/h3-5,7,9H,6,8,11H2,1-2H3,(H,19,22)/t17-/m1/s1
InChIKeyMQEVMQKTQLOMGG-QGZVFWFLSA-N
XLogP2.32
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1-hydroxycyclobutyl)methyl]-1-(2-methoxy-5-methylphenyl)pyrazole-3-carboxamide
CID 111445526
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CID 75446744
1-(2-methoxy-5-methylphenyl)-N-[3-(methylamino)propyl]pyrazole-3-carboxamide
CID 119430412
N-(4-aminocyclohexyl)-1-(2-methoxy-5-methylphenyl)pyrazole-3-carboxamide
CID 119475309
N-(3-cyanothiolan-3-yl)-2-fluoro-4-methylbenzamide
CID 79788302
1-(2-methoxy-5-methylphenyl)-N-(2-phenylcyclopropyl)pyrazole-3-carboxamide
CID 48663196
1-(2-methoxy-5-methylphenyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrazole-3-carboxamide
CID 86848010
N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-(2-methoxy-5-methylphenyl)pyrazole-3-carboxamide
CID 120948333
1-(2-methoxy-5-methylphenyl)-N-[2-(2-methoxyphenoxy)ethyl]pyrazole-3-carboxamide
CID 48652307
1-(2-methoxy-5-methylphenyl)-N-(2-methylphenyl)sulfonylpyrazole-3-carboxamide
CID 48647201
N'-(4-bromo-1H-pyrrole-2-carbonyl)-1-(2-methoxy-5-methylphenyl)pyrazole-3-carbohydrazide
CID 48673056
N-(2-hydroxyethyl)-1-(2-methoxy-5-methylphenyl)-N-methylpyrazole-3-carboxamide
CID 110907831

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-cyanothiolan-3-yl]-1-(2-methoxy-5-methylphenyl)pyrazole-3-carboxamide?
The IUPAC name of N-[(3R)-3-cyanothiolan-3-yl]-1-(2-methoxy-5-methylphenyl)pyrazole-3-carboxamide (CID 95239426) is N-[(3R)-3-cyanothiolan-3-yl]-1-(2-methoxy-5-methylphenyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[(3R)-3-cyanothiolan-3-yl]-1-(2-methoxy-5-methylphenyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[(3R)-3-cyanothiolan-3-yl]-1-(2-methoxy-5-methylphenyl)pyrazole-3-carboxamide is COc1ccc(C)cc1-n1ccc(C(=O)N[C@@]2(C#N)CCSC2)n1.
What is the InChIKey of N-[(3R)-3-cyanothiolan-3-yl]-1-(2-methoxy-5-methylphenyl)pyrazole-3-carboxamide?
The InChIKey is MQEVMQKTQLOMGG-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-12-3-4-15(23-2)14(9-12)21-7-5-13(20-21)16(22)19-17(10-18)6-8-24-11-17/h3-5,7,9H,6,8,11H2,1-2H3,(H,19,22)/t17-/m1/s1.
What are the key properties of N-[(3R)-3-cyanothiolan-3-yl]-1-(2-methoxy-5-methylphenyl)pyrazole-3-carboxamide?
N-[(3R)-3-cyanothiolan-3-yl]-1-(2-methoxy-5-methylphenyl)pyrazole-3-carboxamide has a molecular weight of 342.42 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-3-cyanothiolan-3-yl]-1-(2-methoxy-5-methylphenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 95239426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).