N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-phenyl-1H-pyrazole-5-carboxamide

C15H19N3O2S — CID 103767439

IUPACN-[2-(3-hydroxypropylsulfanyl)ethyl]-3-phenyl-1H-pyrazole-5-carboxamide
SMILESO=C(NCCSCCCO)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C15H19N3O2S/c19-8-4-9-21-10-7-16-15(20)14-11-13(17-18-14)12-5-2-1-3-6-12/h1-3,5-6,11,19H,4,7-10H2,(H,16,20)(H,17,18)
InChIKeyKSJKXDVFKUALSU-UHFFFAOYSA-N
MW305.40 g/mol
LogP1.92
Rot. Bonds8

About N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-phenyl-1H-pyrazole-5-carboxamide

N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-phenyl-1H-pyrazole-5-carboxamide (PubChem CID 103767439) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-phenyl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(3-hydroxypropylsulfanyl)ethyl]-3-phenyl-1H-pyrazole-5-carboxamide
PubChem CID103767439
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC NameN-[2-(3-hydroxypropylsulfanyl)ethyl]-3-phenyl-1H-pyrazole-5-carboxamide
SMILESO=C(NCCSCCCO)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C15H19N3O2S/c19-8-4-9-21-10-7-16-15(20)14-11-13(17-18-14)12-5-2-1-3-6-12/h1-3,5-6,11,19H,4,7-10H2,(H,16,20)(H,17,18)
InChIKeyKSJKXDVFKUALSU-UHFFFAOYSA-N
XLogP1.92
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxyethyl)-3-phenyl-1H-pyrazole-5-carboxamide
CID 43392945
2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]ethylcarbamic acid
CID 118877078
N-(5-hydroxy-4-methylpentyl)-3-phenyl-1H-pyrazole-5-carboxamide
CID 103862071
4-phenyl-N-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propyl]pyridine-2-carboxamide
CID 131990295
5-hydroxy-N-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propyl]pyridine-2-carboxamide
CID 131991761
N-[(E)-pent-3-enyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 115628445
N-(3-hydroxypropyl)-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 71569743
N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 114751786
N-[3-[(3-aminobenzoyl)amino]propyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 131990206
N-[(2-fluorophenyl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 17499235
N-(4-hydroxybutyl)-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide
CID 136554520
N-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propyl]-1,3-thiazole-2-carboxamide
CID 122190961

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-phenyl-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-phenyl-1H-pyrazole-5-carboxamide (CID 103767439) is N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-phenyl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-phenyl-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-phenyl-1H-pyrazole-5-carboxamide is O=C(NCCSCCCO)c1cc(-c2ccccc2)n[nH]1.
What is the InChIKey of N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-phenyl-1H-pyrazole-5-carboxamide?
The InChIKey is KSJKXDVFKUALSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c19-8-4-9-21-10-7-16-15(20)14-11-13(17-18-14)12-5-2-1-3-6-12/h1-3,5-6,11,19H,4,7-10H2,(H,16,20)(H,17,18).
What are the key properties of N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-phenyl-1H-pyrazole-5-carboxamide?
N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-phenyl-1H-pyrazole-5-carboxamide has a molecular weight of 305.40 g/mol, XLogP of 1.92, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-phenyl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 103767439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).