N-(3-amino-3-sulfanylidenepropyl)-1-phenylpyrazole-4-carboxamide

C13H14N4OS — CID 55101990

IUPACN-(3-amino-3-sulfanylidenepropyl)-1-phenylpyrazole-4-carboxamide
SMILESNC(=S)CCNC(=O)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C13H14N4OS/c14-12(19)6-7-15-13(18)10-8-16-17(9-10)11-4-2-1-3-5-11/h1-5,8-9H,6-7H2,(H2,14,19)(H,15,18)
InChIKeyPFHBAZUPOMHAEP-UHFFFAOYSA-N
MW274.35 g/mol
LogP1.28
Rot. Bonds5

About N-(3-amino-3-sulfanylidenepropyl)-1-phenylpyrazole-4-carboxamide

N-(3-amino-3-sulfanylidenepropyl)-1-phenylpyrazole-4-carboxamide (PubChem CID 55101990) has the molecular formula C13H14N4OS and a molecular weight of 274.35 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-1-phenylpyrazole-4-carboxamide
PubChem CID55101990
Molecular FormulaC13H14N4OS
Molecular Weight274.35 g/mol
Exact Mass274.09
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-1-phenylpyrazole-4-carboxamide
SMILESNC(=S)CCNC(=O)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C13H14N4OS/c14-12(19)6-7-15-13(18)10-8-16-17(9-10)11-4-2-1-3-5-11/h1-5,8-9H,6-7H2,(H2,14,19)(H,15,18)
InChIKeyPFHBAZUPOMHAEP-UHFFFAOYSA-N
XLogP1.28
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-3-hydroxyiminopropyl)-1-phenylpyrazole-4-carboxamide
CID 76948217
N-(2-amino-2-oxoethoxy)-1-phenylpyrazole-4-carboxamide
CID 112550736
1-phenyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrazole-4-carboxamide
CID 42025013
N-[2-(2-chlorophenyl)ethyl]-1-phenylpyrazole-4-carboxamide
CID 50772841
N-[(2S)-2-hydroxypropyl]-1-phenylpyrazole-4-carboxamide
CID 83030878
N-(4-bromopentyl)-1-phenylpyrazole-4-carboxamide
CID 106131314
N-(2-amino-3-hydroxybutyl)-1-phenylpyrazole-4-carboxamide
CID 64541460
N-(2-aminopentyl)-1-phenylpyrazole-4-carboxamide
CID 115737771
4-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzene-1,4-dicarboxamide
CID 134000714
N-[2-(4-benzylpiperazin-1-yl)ethyl]-1-phenylpyrazole-4-carboxamide
CID 39302351
N-[2-(2-methoxyphenyl)ethyl]-1-phenylpyrazole-4-carboxamide
CID 27757113
2-[[(1-phenylpyrazole-4-carbonyl)amino]methyl]butanoic acid
CID 65219117

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-1-phenylpyrazole-4-carboxamide (CID 55101990) is N-(3-amino-3-sulfanylidenepropyl)-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-1-phenylpyrazole-4-carboxamide is NC(=S)CCNC(=O)c1cnn(-c2ccccc2)c1.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-1-phenylpyrazole-4-carboxamide?
The InChIKey is PFHBAZUPOMHAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS/c14-12(19)6-7-15-13(18)10-8-16-17(9-10)11-4-2-1-3-5-11/h1-5,8-9H,6-7H2,(H2,14,19)(H,15,18).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-1-phenylpyrazole-4-carboxamide?
N-(3-amino-3-sulfanylidenepropyl)-1-phenylpyrazole-4-carboxamide has a molecular weight of 274.35 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-sulfanylidenepropyl)-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 55101990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).