5-(2,5-dimethylpyrrol-1-yl)-N-[(3-hydroxythiolan-3-yl)methyl]-1-methylpyrazole-4-carboxamide

C16H22N4O2S — CID 111597138

IUPAC5-(2,5-dimethylpyrrol-1-yl)-N-[(3-hydroxythiolan-3-yl)methyl]-1-methylpyrazole-4-carboxamide
SMILESCc1ccc(C)n1-c1c(C(=O)NCC2(O)CCSC2)cnn1C
InChIInChI=1S/C16H22N4O2S/c1-11-4-5-12(2)20(11)15-13(8-18-19(15)3)14(21)17-9-16(22)6-7-23-10-16/h4-5,8,22H,6-7,9-10H2,1-3H3,(H,17,21)
InChIKeyHYRRZEHEWOOQRW-UHFFFAOYSA-N
MW334.45 g/mol
LogP1.43
Rot. Bonds4

About 5-(2,5-dimethylpyrrol-1-yl)-N-[(3-hydroxythiolan-3-yl)methyl]-1-methylpyrazole-4-carboxamide

5-(2,5-dimethylpyrrol-1-yl)-N-[(3-hydroxythiolan-3-yl)methyl]-1-methylpyrazole-4-carboxamide (PubChem CID 111597138) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is 5-(2,5-dimethylpyrrol-1-yl)-N-[(3-hydroxythiolan-3-yl)methyl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-(2,5-dimethylpyrrol-1-yl)-N-[(3-hydroxythiolan-3-yl)methyl]-1-methylpyrazole-4-carboxamide
PubChem CID111597138
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC Name5-(2,5-dimethylpyrrol-1-yl)-N-[(3-hydroxythiolan-3-yl)methyl]-1-methylpyrazole-4-carboxamide
SMILESCc1ccc(C)n1-c1c(C(=O)NCC2(O)CCSC2)cnn1C
InChIInChI=1S/C16H22N4O2S/c1-11-4-5-12(2)20(11)15-13(8-18-19(15)3)14(21)17-9-16(22)6-7-23-10-16/h4-5,8,22H,6-7,9-10H2,1-3H3,(H,17,21)
InChIKeyHYRRZEHEWOOQRW-UHFFFAOYSA-N
XLogP1.43
TPSA72.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-(2,5-dimethylpyrrol-1-yl)-N-[(3-hydroxythiolan-3-yl)methyl]-1-methylpyrazole-4-carboxamide with MolForge

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Related Compounds

N-Butyl-2-({[1-phenyl-5-(1H-pyrrol-1-YL)-1H-pyrazol-4-YL]methyl}sulfanyl)acetamide
CID 22511697
1-[1-Phenyl-5-(1H-pyrrol-1-YL)-1H-pyrazole-4-carbonyl]-N-[3-(propylsulfanyl)propyl]piperidine-4-carboxamide
CID 16012024
1-[1-Phenyl-5-(1H-pyrrol-1-YL)-1H-pyrazole-4-carbonyl]-N-[3-(propylsulfanyl)propyl]piperidine-3-carboxamide
CID 16012060
N-(3-Methylbutyl)-2-({[1-phenyl-5-(1H-pyrrol-1-YL)-1H-pyrazol-4-YL]methyl}sulfanyl)acetamide
CID 16016749
N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole-4-carboxamide
CID 47071807
5-(2,5-dimethylpyrrol-1-yl)-N,N-bis(2-methoxyethyl)-1-methylpyrazole-4-carboxamide
CID 48063418
N-[2-(dimethylamino)propyl]-5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole-4-carboxamide
CID 53520766
5-(2,5-dimethylpyrrol-1-yl)-1-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)pyrazole-4-carboxamide
CID 53544270
N-Isopropyl-2-({[1-phenyl-5-(1H-pyrrol-1-YL)-1H-pyrazol-4-YL]methyl}sulfanyl)acetamide
CID 4058899
N-Cyclopentyl-3-({[1-phenyl-5-(1H-pyrrol-1-YL)-1H-pyrazol-4-YL]methyl}sulfanyl)propanamide
CID 6625732
N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 42885601
N-[(3R)-1,1-dioxothiolan-3-yl]-1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 37249311

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dimethylpyrrol-1-yl)-N-[(3-hydroxythiolan-3-yl)methyl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of 5-(2,5-dimethylpyrrol-1-yl)-N-[(3-hydroxythiolan-3-yl)methyl]-1-methylpyrazole-4-carboxamide (CID 111597138) is 5-(2,5-dimethylpyrrol-1-yl)-N-[(3-hydroxythiolan-3-yl)methyl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for 5-(2,5-dimethylpyrrol-1-yl)-N-[(3-hydroxythiolan-3-yl)methyl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for 5-(2,5-dimethylpyrrol-1-yl)-N-[(3-hydroxythiolan-3-yl)methyl]-1-methylpyrazole-4-carboxamide is Cc1ccc(C)n1-c1c(C(=O)NCC2(O)CCSC2)cnn1C.
What is the InChIKey of 5-(2,5-dimethylpyrrol-1-yl)-N-[(3-hydroxythiolan-3-yl)methyl]-1-methylpyrazole-4-carboxamide?
The InChIKey is HYRRZEHEWOOQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-11-4-5-12(2)20(11)15-13(8-18-19(15)3)14(21)17-9-16(22)6-7-23-10-16/h4-5,8,22H,6-7,9-10H2,1-3H3,(H,17,21).
What are the key properties of 5-(2,5-dimethylpyrrol-1-yl)-N-[(3-hydroxythiolan-3-yl)methyl]-1-methylpyrazole-4-carboxamide?
5-(2,5-dimethylpyrrol-1-yl)-N-[(3-hydroxythiolan-3-yl)methyl]-1-methylpyrazole-4-carboxamide has a molecular weight of 334.45 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethylpyrrol-1-yl)-N-[(3-hydroxythiolan-3-yl)methyl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 111597138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).