3-amino-N-(2-phenylsulfanylethyl)-1H-pyrazole-5-carboxamide

C12H14N4OS — CID 64525684

IUPAC3-amino-N-(2-phenylsulfanylethyl)-1H-pyrazole-5-carboxamide
SMILESNc1cc(C(=O)NCCSc2ccccc2)[nH]n1
InChIInChI=1S/C12H14N4OS/c13-11-8-10(15-16-11)12(17)14-6-7-18-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,14,17)(H3,13,15,16)
InChIKeyIJOHSGCRXZIIQA-UHFFFAOYSA-N
MW262.34 g/mol
LogP1.51
Rot. Bonds5

About 3-amino-N-(2-phenylsulfanylethyl)-1H-pyrazole-5-carboxamide

3-amino-N-(2-phenylsulfanylethyl)-1H-pyrazole-5-carboxamide (PubChem CID 64525684) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is 3-amino-N-(2-phenylsulfanylethyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-amino-N-(2-phenylsulfanylethyl)-1H-pyrazole-5-carboxamide
PubChem CID64525684
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC Name3-amino-N-(2-phenylsulfanylethyl)-1H-pyrazole-5-carboxamide
SMILESNc1cc(C(=O)NCCSc2ccccc2)[nH]n1
InChIInChI=1S/C12H14N4OS/c13-11-8-10(15-16-11)12(17)14-6-7-18-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,14,17)(H3,13,15,16)
InChIKeyIJOHSGCRXZIIQA-UHFFFAOYSA-N
XLogP1.51
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 51.51
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

2-amino-N-(2-phenylsulfanylethyl)benzamide
CID 60977100
5-methyl-N-(2-phenylsulfanylethyl)-1H-indazole-3-carboxamide
CID 78858986
4-amino-N-(2-phenylsulfanylethyl)-1,2,5-oxadiazole-3-carboxamide
CID 55091034
3-amino-N-[(2-fluorophenyl)methyl]-1H-pyrazole-5-carboxamide
CID 64524798
3-amino-N-pentyl-1H-pyrazole-5-carboxamide
CID 64525391
3-amino-N-(4-hydroxybutyl)-1H-pyrazole-5-carboxamide
CID 106840125
3-amino-N-(5-amino-5-oxopentyl)-1H-pyrazole-5-carboxamide
CID 106233227
2-hydroxy-N-(2-phenylsulfanylethyl)benzamide
CID 27887658
3-amino-N-[2-(1-phenylpyrazol-4-yl)ethyl]-1H-pyrazole-5-carboxamide
CID 131935956
3-amino-N-[2-(2-methylprop-2-enoxy)ethyl]-1H-pyrazole-5-carboxamide
CID 114464789
N-(2-phenylsulfanylethyl)-2,3-dihydro-1H-indole-5-carboxamide
CID 60976962
2-amino-3-chloro-N-(2-phenylsulfanylethyl)benzamide
CID 115540177

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2-phenylsulfanylethyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-amino-N-(2-phenylsulfanylethyl)-1H-pyrazole-5-carboxamide (CID 64525684) is 3-amino-N-(2-phenylsulfanylethyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-amino-N-(2-phenylsulfanylethyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-amino-N-(2-phenylsulfanylethyl)-1H-pyrazole-5-carboxamide is Nc1cc(C(=O)NCCSc2ccccc2)[nH]n1.
What is the InChIKey of 3-amino-N-(2-phenylsulfanylethyl)-1H-pyrazole-5-carboxamide?
The InChIKey is IJOHSGCRXZIIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS/c13-11-8-10(15-16-11)12(17)14-6-7-18-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,14,17)(H3,13,15,16).
What are the key properties of 3-amino-N-(2-phenylsulfanylethyl)-1H-pyrazole-5-carboxamide?
3-amino-N-(2-phenylsulfanylethyl)-1H-pyrazole-5-carboxamide has a molecular weight of 262.34 g/mol, XLogP of 1.51, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2-phenylsulfanylethyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 64525684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).