5-amino-N-(2-prop-2-ynylsulfanylethyl)-1H-pyrazole-4-carboxamide

C9H12N4OS — CID 106432187

IUPAC5-amino-N-(2-prop-2-ynylsulfanylethyl)-1H-pyrazole-4-carboxamide
SMILESC#CCSCCNC(=O)c1cn[nH]c1N
InChIInChI=1S/C9H12N4OS/c1-2-4-15-5-3-11-9(14)7-6-12-13-8(7)10/h1,6H,3-5H2,(H,11,14)(H3,10,12,13)
InChIKeyAEPDJZQMZUAWCP-UHFFFAOYSA-N
MW224.29 g/mol
LogP0.09
Rot. Bonds5

About 5-amino-N-(2-prop-2-ynylsulfanylethyl)-1H-pyrazole-4-carboxamide

5-amino-N-(2-prop-2-ynylsulfanylethyl)-1H-pyrazole-4-carboxamide (PubChem CID 106432187) has the molecular formula C9H12N4OS and a molecular weight of 224.29 g/mol. Its IUPAC name is 5-amino-N-(2-prop-2-ynylsulfanylethyl)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-(2-prop-2-ynylsulfanylethyl)-1H-pyrazole-4-carboxamide
PubChem CID106432187
Molecular FormulaC9H12N4OS
Molecular Weight224.29 g/mol
Exact Mass224.07
IUPAC Name5-amino-N-(2-prop-2-ynylsulfanylethyl)-1H-pyrazole-4-carboxamide
SMILESC#CCSCCNC(=O)c1cn[nH]c1N
InChIInChI=1S/C9H12N4OS/c1-2-4-15-5-3-11-9(14)7-6-12-13-8(7)10/h1,6H,3-5H2,(H,11,14)(H3,10,12,13)
InChIKeyAEPDJZQMZUAWCP-UHFFFAOYSA-N
XLogP0.09
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.29
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyrazole-4-carboxamide
CID 106432190
5-amino-N-(2-aminoethyl)-1H-pyrazole-4-carboxamide
CID 110484096
5-amino-N-(2-chloroethyl)-1H-pyrazole-4-carboxamide
CID 123588221
2-amino-N-(2-prop-2-ynylsulfanylethyl)benzamide
CID 103950289
5-amino-2-methyl-N-(2-prop-2-ynylsulfanylethyl)pyridine-3-carboxamide
CID 114187151
5-amino-N-(2-prop-2-ynylsulfanylethyl)pyridine-2-carboxamide
CID 106425176
6-[(5-amino-1H-pyrazole-4-carbonyl)amino]hexanoic acid
CID 110484163
4-amino-5-propyl-N-(2-prop-2-ynylsulfanylethyl)-1H-pyrazole-3-carboxamide
CID 114187152
5-amino-N-[2-[di(propan-2-yl)amino]ethyl]-1H-pyrazole-4-carboxamide
CID 43159436
5-amino-N-(2-cyclopentylethyl)-1H-pyrazole-4-carboxamide
CID 60920304
4-amino-5-cyclopropyl-N-(2-prop-2-ynylsulfanylethyl)-1H-pyrazole-3-carboxamide
CID 106425250
4-amino-1-methyl-N-(2-prop-2-ynylsulfanylethyl)pyrazole-3-carboxamide
CID 106425236

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(2-prop-2-ynylsulfanylethyl)-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-amino-N-(2-prop-2-ynylsulfanylethyl)-1H-pyrazole-4-carboxamide (CID 106432187) is 5-amino-N-(2-prop-2-ynylsulfanylethyl)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-(2-prop-2-ynylsulfanylethyl)-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-N-(2-prop-2-ynylsulfanylethyl)-1H-pyrazole-4-carboxamide is C#CCSCCNC(=O)c1cn[nH]c1N.
What is the InChIKey of 5-amino-N-(2-prop-2-ynylsulfanylethyl)-1H-pyrazole-4-carboxamide?
The InChIKey is AEPDJZQMZUAWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4OS/c1-2-4-15-5-3-11-9(14)7-6-12-13-8(7)10/h1,6H,3-5H2,(H,11,14)(H3,10,12,13).
What are the key properties of 5-amino-N-(2-prop-2-ynylsulfanylethyl)-1H-pyrazole-4-carboxamide?
5-amino-N-(2-prop-2-ynylsulfanylethyl)-1H-pyrazole-4-carboxamide has a molecular weight of 224.29 g/mol, XLogP of 0.09, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(2-prop-2-ynylsulfanylethyl)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 106432187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).