4-amino-5-propyl-N-(2-prop-2-ynylsulfanylethyl)-1H-pyrazole-3-carboxamide

C12H18N4OS — CID 114187152

IUPAC4-amino-5-propyl-N-(2-prop-2-ynylsulfanylethyl)-1H-pyrazole-3-carboxamide
SMILESC#CCSCCNC(=O)c1n[nH]c(CCC)c1N
InChIInChI=1S/C12H18N4OS/c1-3-5-9-10(13)11(16-15-9)12(17)14-6-8-18-7-4-2/h2H,3,5-8,13H2,1H3,(H,14,17)(H,15,16)
InChIKeyYCYYZIQLSXLFGR-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.04
Rot. Bonds7

About 4-amino-5-propyl-N-(2-prop-2-ynylsulfanylethyl)-1H-pyrazole-3-carboxamide

4-amino-5-propyl-N-(2-prop-2-ynylsulfanylethyl)-1H-pyrazole-3-carboxamide (PubChem CID 114187152) has the molecular formula C12H18N4OS and a molecular weight of 266.37 g/mol. Its IUPAC name is 4-amino-5-propyl-N-(2-prop-2-ynylsulfanylethyl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-amino-5-propyl-N-(2-prop-2-ynylsulfanylethyl)-1H-pyrazole-3-carboxamide
PubChem CID114187152
Molecular FormulaC12H18N4OS
Molecular Weight266.37 g/mol
Exact Mass266.12
IUPAC Name4-amino-5-propyl-N-(2-prop-2-ynylsulfanylethyl)-1H-pyrazole-3-carboxamide
SMILESC#CCSCCNC(=O)c1n[nH]c(CCC)c1N
InChIInChI=1S/C12H18N4OS/c1-3-5-9-10(13)11(16-15-9)12(17)14-6-8-18-7-4-2/h2H,3,5-8,13H2,1H3,(H,14,17)(H,15,16)
InChIKeyYCYYZIQLSXLFGR-UHFFFAOYSA-N
XLogP1.04
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.04
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

4-amino-N-(2-methylsulfanylethyl)-5-propyl-1H-pyrazole-3-carboxamide
CID 63981757
4-amino-N-hex-5-ynyl-5-propyl-1H-pyrazole-3-carboxamide
CID 114158301
4-amino-5-cyclopropyl-N-(2-prop-2-ynylsulfanylethyl)-1H-pyrazole-3-carboxamide
CID 106425250
4-amino-N-(2-methoxyethyl)-5-propyl-1H-pyrazole-3-carboxamide
CID 62075273
4-amino-N-(2-ethoxyethyl)-5-propyl-1H-pyrazole-3-carboxamide
CID 62076097
4-amino-N-(3-ethoxypropyl)-5-propyl-1H-pyrazole-3-carboxamide
CID 55034163
4-amino-N-[2-(2-hydroxyethoxy)ethyl]-5-propyl-1H-pyrazole-3-carboxamide
CID 62498759
4-amino-N-[3-(methanesulfonamido)propyl]-5-propyl-1H-pyrazole-3-carboxamide
CID 106332637
ethyl 4-[(4-amino-5-propyl-1H-pyrazole-3-carbonyl)amino]butanoate
CID 64581941
4-amino-N-(2,2-difluoroethyl)-5-propyl-1H-pyrazole-3-carboxamide
CID 115405291
4-amino-N-tert-butyl-5-propyl-1H-pyrazole-3-carboxamide
CID 62075103
4-amino-N-(3,3-difluoro-2-hydroxypropyl)-5-propyl-1H-pyrazole-3-carboxamide
CID 114092837

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-propyl-N-(2-prop-2-ynylsulfanylethyl)-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-amino-5-propyl-N-(2-prop-2-ynylsulfanylethyl)-1H-pyrazole-3-carboxamide (CID 114187152) is 4-amino-5-propyl-N-(2-prop-2-ynylsulfanylethyl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-amino-5-propyl-N-(2-prop-2-ynylsulfanylethyl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-amino-5-propyl-N-(2-prop-2-ynylsulfanylethyl)-1H-pyrazole-3-carboxamide is C#CCSCCNC(=O)c1n[nH]c(CCC)c1N.
What is the InChIKey of 4-amino-5-propyl-N-(2-prop-2-ynylsulfanylethyl)-1H-pyrazole-3-carboxamide?
The InChIKey is YCYYZIQLSXLFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4OS/c1-3-5-9-10(13)11(16-15-9)12(17)14-6-8-18-7-4-2/h2H,3,5-8,13H2,1H3,(H,14,17)(H,15,16).
What are the key properties of 4-amino-5-propyl-N-(2-prop-2-ynylsulfanylethyl)-1H-pyrazole-3-carboxamide?
4-amino-5-propyl-N-(2-prop-2-ynylsulfanylethyl)-1H-pyrazole-3-carboxamide has a molecular weight of 266.37 g/mol, XLogP of 1.04, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-propyl-N-(2-prop-2-ynylsulfanylethyl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 114187152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).