N-(1-sulfanylethyl)-1H-pyrazole-4-carboxamide

C6H9N3OS — CID 155257944

IUPACN-(1-sulfanylethyl)-1H-pyrazole-4-carboxamide
SMILESCC(S)NC(=O)c1cn[nH]c1
InChIInChI=1S/C6H9N3OS/c1-4(11)9-6(10)5-2-7-8-3-5/h2-4,11H,1H3,(H,7,8)(H,9,10)
InChIKeyALNDMJACGCTZEN-UHFFFAOYSA-N
MW171.22 g/mol
LogP0.42
Rot. Bonds2

About N-(1-sulfanylethyl)-1H-pyrazole-4-carboxamide

N-(1-sulfanylethyl)-1H-pyrazole-4-carboxamide (PubChem CID 155257944) has the molecular formula C6H9N3OS and a molecular weight of 171.22 g/mol. Its IUPAC name is N-(1-sulfanylethyl)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(1-sulfanylethyl)-1H-pyrazole-4-carboxamide
PubChem CID155257944
Molecular FormulaC6H9N3OS
Molecular Weight171.22 g/mol
Exact Mass171.05
IUPAC NameN-(1-sulfanylethyl)-1H-pyrazole-4-carboxamide
SMILESCC(S)NC(=O)c1cn[nH]c1
InChIInChI=1S/C6H9N3OS/c1-4(11)9-6(10)5-2-7-8-3-5/h2-4,11H,1H3,(H,7,8)(H,9,10)
InChIKeyALNDMJACGCTZEN-UHFFFAOYSA-N
XLogP0.42
TPSA57.78 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-1H-pyrazole-4-carboxamide
CID 13450481
N-((1H-pyrazol-4-yl)methyl)acetamide
CID 60756752
N-ethyl-1H-pyrazole-4-carboxamide
CID 43582334
(1H-Pyrazol-4-yl)(pyrrolidin-1-yl)methanone
CID 43582286
N-Methyl-1H-pyrazole-4-carboxamide
CID 43582329
N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide
CID 43582804
N-(difluoromethyl)-1H-pyrazole-4-carboxamide
CID 66726653
5-fluoro-N-methyl-1H-pyrazole-4-carboxamide
CID 67240177
N-(2,2-difluoroethyl)-1H-pyrazole-4-carboxamide
CID 79078834
N-(fluoromethyl)-1H-pyrazole-4-carboxamide
CID 124107831
N-(1,1,1-trifluoropropan-2-yl)-1H-pyrazole-4-carboxamide
CID 127006745
N-butyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide
CID 54876873

Frequently Asked Questions

What is the IUPAC name of N-(1-sulfanylethyl)-1H-pyrazole-4-carboxamide?
The IUPAC name of N-(1-sulfanylethyl)-1H-pyrazole-4-carboxamide (CID 155257944) is N-(1-sulfanylethyl)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-(1-sulfanylethyl)-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-(1-sulfanylethyl)-1H-pyrazole-4-carboxamide is CC(S)NC(=O)c1cn[nH]c1.
What is the InChIKey of N-(1-sulfanylethyl)-1H-pyrazole-4-carboxamide?
The InChIKey is ALNDMJACGCTZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3OS/c1-4(11)9-6(10)5-2-7-8-3-5/h2-4,11H,1H3,(H,7,8)(H,9,10).
What are the key properties of N-(1-sulfanylethyl)-1H-pyrazole-4-carboxamide?
N-(1-sulfanylethyl)-1H-pyrazole-4-carboxamide has a molecular weight of 171.22 g/mol, XLogP of 0.42, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-sulfanylethyl)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 155257944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).