5-[2-(3-cyanophenyl)ethyl]-1H-pyrazole-3-carboxamide

C13H12N4O — CID 173253160

IUPAC5-[2-(3-cyanophenyl)ethyl]-1H-pyrazole-3-carboxamide
SMILESN#Cc1cccc(CCc2cc(C(N)=O)n[nH]2)c1
InChIInChI=1S/C13H12N4O/c14-8-10-3-1-2-9(6-10)4-5-11-7-12(13(15)18)17-16-11/h1-3,6-7H,4-5H2,(H2,15,18)(H,16,17)
InChIKeyYLVSZNONTSEBPN-UHFFFAOYSA-N
MW240.27 g/mol
LogP1.17
Rot. Bonds4

About 5-[2-(3-cyanophenyl)ethyl]-1H-pyrazole-3-carboxamide

5-[2-(3-cyanophenyl)ethyl]-1H-pyrazole-3-carboxamide (PubChem CID 173253160) has the molecular formula C13H12N4O and a molecular weight of 240.27 g/mol. Its IUPAC name is 5-[2-(3-cyanophenyl)ethyl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[2-(3-cyanophenyl)ethyl]-1H-pyrazole-3-carboxamide
PubChem CID173253160
Molecular FormulaC13H12N4O
Molecular Weight240.27 g/mol
Exact Mass240.10
IUPAC Name5-[2-(3-cyanophenyl)ethyl]-1H-pyrazole-3-carboxamide
SMILESN#Cc1cccc(CCc2cc(C(N)=O)n[nH]2)c1
InChIInChI=1S/C13H12N4O/c14-8-10-3-1-2-9(6-10)4-5-11-7-12(13(15)18)17-16-11/h1-3,6-7H,4-5H2,(H2,15,18)(H,16,17)
InChIKeyYLVSZNONTSEBPN-UHFFFAOYSA-N
XLogP1.17
TPSA95.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 14926727
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CID 47338495
4-(3-cyanophenyl)-2-methylidenebutanoic acid
CID 68515092
3-(3-cyanophenyl)-N-methylpropanamide
CID 118907091
3-propylbenzonitrile
CID 18415311
3-[2-(4-bromophenyl)ethyl]benzonitrile
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3-(phosphanylmethyl)benzonitrile
CID 143041927
5-amino-2-[(3-cyanophenyl)methylamino]benzamide
CID 62315337
(3-cyanophenyl)methyl 2-(4-fluorophenoxy)acetate
CID 41383660
3-[(3-cyanoanilino)methyl]benzamide
CID 28580996
ethyl 5-[(3-cyanophenyl)methyl]-1H-1,2,4-triazole-3-carboxylate
CID 130299349

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-cyanophenyl)ethyl]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-[2-(3-cyanophenyl)ethyl]-1H-pyrazole-3-carboxamide (CID 173253160) is 5-[2-(3-cyanophenyl)ethyl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-[2-(3-cyanophenyl)ethyl]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-[2-(3-cyanophenyl)ethyl]-1H-pyrazole-3-carboxamide is N#Cc1cccc(CCc2cc(C(N)=O)n[nH]2)c1.
What is the InChIKey of 5-[2-(3-cyanophenyl)ethyl]-1H-pyrazole-3-carboxamide?
The InChIKey is YLVSZNONTSEBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O/c14-8-10-3-1-2-9(6-10)4-5-11-7-12(13(15)18)17-16-11/h1-3,6-7H,4-5H2,(H2,15,18)(H,16,17).
What are the key properties of 5-[2-(3-cyanophenyl)ethyl]-1H-pyrazole-3-carboxamide?
5-[2-(3-cyanophenyl)ethyl]-1H-pyrazole-3-carboxamide has a molecular weight of 240.27 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-cyanophenyl)ethyl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 173253160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).