N,1-dimethyl-N-[(4-methylsulfanylphenyl)methyl]-5-pyrrol-1-ylpyrazole-4-carboxamide

C18H20N4OS — CID 38074949

IUPACN,1-dimethyl-N-[(4-methylsulfanylphenyl)methyl]-5-pyrrol-1-ylpyrazole-4-carboxamide
SMILESCSc1ccc(CN(C)C(=O)c2cnn(C)c2-n2cccc2)cc1
InChIInChI=1S/C18H20N4OS/c1-20(13-14-6-8-15(24-3)9-7-14)18(23)16-12-19-21(2)17(16)22-10-4-5-11-22/h4-12H,13H2,1-3H3
InChIKeyFQEKFEADXZMCKJ-UHFFFAOYSA-N
MW340.45 g/mol
LogP3.20
Rot. Bonds5

About N,1-dimethyl-N-[(4-methylsulfanylphenyl)methyl]-5-pyrrol-1-ylpyrazole-4-carboxamide

N,1-dimethyl-N-[(4-methylsulfanylphenyl)methyl]-5-pyrrol-1-ylpyrazole-4-carboxamide (PubChem CID 38074949) has the molecular formula C18H20N4OS and a molecular weight of 340.45 g/mol. Its IUPAC name is N,1-dimethyl-N-[(4-methylsulfanylphenyl)methyl]-5-pyrrol-1-ylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN,1-dimethyl-N-[(4-methylsulfanylphenyl)methyl]-5-pyrrol-1-ylpyrazole-4-carboxamide
PubChem CID38074949
Molecular FormulaC18H20N4OS
Molecular Weight340.45 g/mol
Exact Mass340.14
IUPAC NameN,1-dimethyl-N-[(4-methylsulfanylphenyl)methyl]-5-pyrrol-1-ylpyrazole-4-carboxamide
SMILESCSc1ccc(CN(C)C(=O)c2cnn(C)c2-n2cccc2)cc1
InChIInChI=1S/C18H20N4OS/c1-20(13-14-6-8-15(24-3)9-7-14)18(23)16-12-19-21(2)17(16)22-10-4-5-11-22/h4-12H,13H2,1-3H3
InChIKeyFQEKFEADXZMCKJ-UHFFFAOYSA-N
XLogP3.20
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-ethylphenyl)methyl]-N,1-dimethyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 38045932
N,1-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 31852382
N-[(2,4-difluorophenyl)methyl]-N,1-dimethyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 38230240
N-benzyl-N-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 6623611
N-(5-hydroxypentyl)-N,1-dimethyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 107202135
N,1-dimethyl-N-[(4-methylsulfanylphenyl)methyl]pyrazole-4-carboxamide
CID 39969648
methyl 3-[methyl-(1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]propanoate
CID 61242474
5-amino-N-[(4-fluorophenyl)methyl]-N,1-dimethylpyrazole-4-carboxamide
CID 115330494
N-[[4-(aminomethyl)phenyl]methyl]-N,1,5-trimethylpyrazole-4-carboxamide
CID 60922468
N-[2-[[2-(4-tert-butylphenyl)-2-methylpropyl]amino]-2-oxoethyl]-N,1-dimethyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 166185092
4-[[(1,5-dimethylpyrazole-4-carbonyl)-methylamino]methyl]benzoic acid
CID 60978715
2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-methyl-N-[(4-methylsulfanylphenyl)methyl]benzamide
CID 31362954

Frequently Asked Questions

What is the IUPAC name of N,1-dimethyl-N-[(4-methylsulfanylphenyl)methyl]-5-pyrrol-1-ylpyrazole-4-carboxamide?
The IUPAC name of N,1-dimethyl-N-[(4-methylsulfanylphenyl)methyl]-5-pyrrol-1-ylpyrazole-4-carboxamide (CID 38074949) is N,1-dimethyl-N-[(4-methylsulfanylphenyl)methyl]-5-pyrrol-1-ylpyrazole-4-carboxamide.
What is the SMILES notation for N,1-dimethyl-N-[(4-methylsulfanylphenyl)methyl]-5-pyrrol-1-ylpyrazole-4-carboxamide?
The canonical SMILES for N,1-dimethyl-N-[(4-methylsulfanylphenyl)methyl]-5-pyrrol-1-ylpyrazole-4-carboxamide is CSc1ccc(CN(C)C(=O)c2cnn(C)c2-n2cccc2)cc1.
What is the InChIKey of N,1-dimethyl-N-[(4-methylsulfanylphenyl)methyl]-5-pyrrol-1-ylpyrazole-4-carboxamide?
The InChIKey is FQEKFEADXZMCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4OS/c1-20(13-14-6-8-15(24-3)9-7-14)18(23)16-12-19-21(2)17(16)22-10-4-5-11-22/h4-12H,13H2,1-3H3.
What are the key properties of N,1-dimethyl-N-[(4-methylsulfanylphenyl)methyl]-5-pyrrol-1-ylpyrazole-4-carboxamide?
N,1-dimethyl-N-[(4-methylsulfanylphenyl)methyl]-5-pyrrol-1-ylpyrazole-4-carboxamide has a molecular weight of 340.45 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,1-dimethyl-N-[(4-methylsulfanylphenyl)methyl]-5-pyrrol-1-ylpyrazole-4-carboxamide is sourced from PubChem (CID 38074949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).