3-[2-(imidazole-1-carbonyl)-3,4-dihydropyrazol-3-yl]benzonitrile

C14H11N5O — CID 166747287

IUPAC3-[2-(imidazole-1-carbonyl)-3,4-dihydropyrazol-3-yl]benzonitrile
SMILESN#Cc1cccc(C2CC=NN2C(=O)n2ccnc2)c1
InChIInChI=1S/C14H11N5O/c15-9-11-2-1-3-12(8-11)13-4-5-17-19(13)14(20)18-7-6-16-10-18/h1-3,5-8,10,13H,4H2
InChIKeyPANALUVXYQDNRQ-UHFFFAOYSA-N
MW265.28 g/mol
LogP2.16
Rot. Bonds1

About 3-[2-(imidazole-1-carbonyl)-3,4-dihydropyrazol-3-yl]benzonitrile

3-[2-(imidazole-1-carbonyl)-3,4-dihydropyrazol-3-yl]benzonitrile (PubChem CID 166747287) has the molecular formula C14H11N5O and a molecular weight of 265.28 g/mol. Its IUPAC name is 3-[2-(imidazole-1-carbonyl)-3,4-dihydropyrazol-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-(imidazole-1-carbonyl)-3,4-dihydropyrazol-3-yl]benzonitrile
PubChem CID166747287
Molecular FormulaC14H11N5O
Molecular Weight265.28 g/mol
Exact Mass265.10
IUPAC Name3-[2-(imidazole-1-carbonyl)-3,4-dihydropyrazol-3-yl]benzonitrile
SMILESN#Cc1cccc(C2CC=NN2C(=O)n2ccnc2)c1
InChIInChI=1S/C14H11N5O/c15-9-11-2-1-3-12(8-11)13-4-5-17-19(13)14(20)18-7-6-16-10-18/h1-3,5-8,10,13H,4H2
InChIKeyPANALUVXYQDNRQ-UHFFFAOYSA-N
XLogP2.16
TPSA74.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(imidazole-1-carbonyl)-3,4-dihydropyrazol-3-yl]benzonitrile?
The IUPAC name of 3-[2-(imidazole-1-carbonyl)-3,4-dihydropyrazol-3-yl]benzonitrile (CID 166747287) is 3-[2-(imidazole-1-carbonyl)-3,4-dihydropyrazol-3-yl]benzonitrile.
What is the SMILES notation for 3-[2-(imidazole-1-carbonyl)-3,4-dihydropyrazol-3-yl]benzonitrile?
The canonical SMILES for 3-[2-(imidazole-1-carbonyl)-3,4-dihydropyrazol-3-yl]benzonitrile is N#Cc1cccc(C2CC=NN2C(=O)n2ccnc2)c1.
What is the InChIKey of 3-[2-(imidazole-1-carbonyl)-3,4-dihydropyrazol-3-yl]benzonitrile?
The InChIKey is PANALUVXYQDNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O/c15-9-11-2-1-3-12(8-11)13-4-5-17-19(13)14(20)18-7-6-16-10-18/h1-3,5-8,10,13H,4H2.
What are the key properties of 3-[2-(imidazole-1-carbonyl)-3,4-dihydropyrazol-3-yl]benzonitrile?
3-[2-(imidazole-1-carbonyl)-3,4-dihydropyrazol-3-yl]benzonitrile has a molecular weight of 265.28 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(imidazole-1-carbonyl)-3,4-dihydropyrazol-3-yl]benzonitrile is sourced from PubChem (CID 166747287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).