N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide

C15H18N6OS — CID 131949734

IUPACN-[2-(1-methylimidazol-2-yl)sulfanylethyl]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide
SMILESCn1cccc1-c1cc(C(=O)NCCSc2nccn2C)[nH]n1
InChIInChI=1S/C15H18N6OS/c1-20-7-3-4-13(20)11-10-12(19-18-11)14(22)16-6-9-23-15-17-5-8-21(15)2/h3-5,7-8,10H,6,9H2,1-2H3,(H,16,22)(H,18,19)
InChIKeyIHIYTEIURHUQLB-UHFFFAOYSA-N
MW330.42 g/mol
LogP1.67
Rot. Bonds6

About N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide

N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide (PubChem CID 131949734) has the molecular formula C15H18N6OS and a molecular weight of 330.42 g/mol. Its IUPAC name is N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(1-methylimidazol-2-yl)sulfanylethyl]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide
PubChem CID131949734
Molecular FormulaC15H18N6OS
Molecular Weight330.42 g/mol
Exact Mass330.13
IUPAC NameN-[2-(1-methylimidazol-2-yl)sulfanylethyl]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide
SMILESCn1cccc1-c1cc(C(=O)NCCSc2nccn2C)[nH]n1
InChIInChI=1S/C15H18N6OS/c1-20-7-3-4-13(20)11-10-12(19-18-11)14(22)16-6-9-23-15-17-5-8-21(15)2/h3-5,7-8,10H,6,9H2,1-2H3,(H,16,22)(H,18,19)
InChIKeyIHIYTEIURHUQLB-UHFFFAOYSA-N
XLogP1.67
TPSA80.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-benzylsulfanylpropyl)-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide
CID 131935860
N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide
CID 131943793
3-acetamido-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]benzamide
CID 39969916
N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1,2-oxazole-5-carboxamide
CID 77098246
ethane;3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxylic acid
CID 143757787
methyl (E)-4-[[3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carbonyl]amino]but-2-enoate
CID 118667842
N-(2-hydroxyethyl)-N-[(1-methylimidazol-2-yl)methyl]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide
CID 70707028
N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 39969915
N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 77087722
3-(4-methylphenyl)-N-(3-pyrazol-1-ylpropyl)-1H-pyrazole-5-carboxamide
CID 19513164
5-[2-(1-methylimidazol-2-yl)sulfanylethylamino]-5-oxopentanoic acid
CID 123173965
N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide
CID 70757035

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide (CID 131949734) is N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide is Cn1cccc1-c1cc(C(=O)NCCSc2nccn2C)[nH]n1.
What is the InChIKey of N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide?
The InChIKey is IHIYTEIURHUQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6OS/c1-20-7-3-4-13(20)11-10-12(19-18-11)14(22)16-6-9-23-15-17-5-8-21(15)2/h3-5,7-8,10H,6,9H2,1-2H3,(H,16,22)(H,18,19).
What are the key properties of N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide?
N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide has a molecular weight of 330.42 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 131949734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).