3-[3-[(E)-2-(1H-pyrrol-3-yl)ethenyl]pyrazole-1-carbonyl]benzonitrile

C17H12N4O — CID 135895400

IUPAC3-[3-[(E)-2-(1H-pyrrol-3-yl)ethenyl]pyrazole-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)n2ccc(/C=C/c3cc[nH]c3)n2)c1
InChIInChI=1S/C17H12N4O/c18-11-14-2-1-3-15(10-14)17(22)21-9-7-16(20-21)5-4-13-6-8-19-12-13/h1-10,12,19H/b5-4+
InChIKeyNQDNQIKHDMEMDL-SNAWJCMRSA-N
MW288.31 g/mol
LogP2.94
Rot. Bonds3

About 3-[3-[(E)-2-(1H-pyrrol-3-yl)ethenyl]pyrazole-1-carbonyl]benzonitrile

3-[3-[(E)-2-(1H-pyrrol-3-yl)ethenyl]pyrazole-1-carbonyl]benzonitrile (PubChem CID 135895400) has the molecular formula C17H12N4O and a molecular weight of 288.31 g/mol. Its IUPAC name is 3-[3-[(E)-2-(1H-pyrrol-3-yl)ethenyl]pyrazole-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[3-[(E)-2-(1H-pyrrol-3-yl)ethenyl]pyrazole-1-carbonyl]benzonitrile
PubChem CID135895400
Molecular FormulaC17H12N4O
Molecular Weight288.31 g/mol
Exact Mass288.10
IUPAC Name3-[3-[(E)-2-(1H-pyrrol-3-yl)ethenyl]pyrazole-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)n2ccc(/C=C/c3cc[nH]c3)n2)c1
InChIInChI=1S/C17H12N4O/c18-11-14-2-1-3-15(10-14)17(22)21-9-7-16(20-21)5-4-13-6-8-19-12-13/h1-10,12,19H/b5-4+
InChIKeyNQDNQIKHDMEMDL-SNAWJCMRSA-N
XLogP2.94
TPSA74.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[(E)-2-(furan-3-yl)ethenyl]pyrazol-1-yl]-(3-hydroxyphenyl)methanone
CID 58958001
1,3-benzodioxol-5-yl-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone;3-[3-[(E)-2-(furan-2-yl)ethenyl]pyrazole-1-carbonyl]benzonitrile;[3-[(E)-2-(furan-3-yl)ethenyl]pyrazol-1-yl]-(3-hydroxyphenyl)methanone;(3-hydroxyphenyl)-[3-[(E)-2-(1H-pyrrol-2-yl)ethenyl]pyrazol-1-yl]methanone;(3-hydroxyphenyl)-[3-[(E)-2-(1H-pyrrol-3-yl)ethenyl]pyrazol-1-yl]methanone;(3-hydroxyphenyl)-[3-[(E)-2-thiophen-3-ylethenyl]pyrazol-1-yl]methanone;4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzoic acid
CID 158857409
3-[(E)-3-[4-[(E)-3-(3-cyanophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]benzonitrile
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3-(azanylidyne(113C)methyl)(13C)benzoic acid
CID 76973042
3-(4-hydroxypiperidine-1-carbonyl)benzonitrile
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3-cyanobenzoic acid;silver
CID 88821173
3-(8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl)benzonitrile
CID 90627106
3-(4-propanoylpiperazine-1-carbonyl)benzonitrile
CID 110817109
3-(3-oxobut-1-enyl)benzonitrile
CID 54320698
cyclobutyl-[3-[(E)-2-phenylethenyl]pyrazolidin-1-yl]methanone;cyclopropyl-[3-[(E)-2-phenylethenyl]pyrazolidin-1-yl]methanone;3-[3-[(E)-2-(furan-2-yl)ethenyl]pyrazole-1-carbonyl]benzonitrile;[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]-phenylmethanone;[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]-[2-(trifluoromethoxy)phenyl]methanone;[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]-[3-(trifluoromethoxy)phenyl]methanone;[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 162041168
3-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 63308703
3-[4-(2-chloroethyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 63394832

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(E)-2-(1H-pyrrol-3-yl)ethenyl]pyrazole-1-carbonyl]benzonitrile?
The IUPAC name of 3-[3-[(E)-2-(1H-pyrrol-3-yl)ethenyl]pyrazole-1-carbonyl]benzonitrile (CID 135895400) is 3-[3-[(E)-2-(1H-pyrrol-3-yl)ethenyl]pyrazole-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-[3-[(E)-2-(1H-pyrrol-3-yl)ethenyl]pyrazole-1-carbonyl]benzonitrile?
The canonical SMILES for 3-[3-[(E)-2-(1H-pyrrol-3-yl)ethenyl]pyrazole-1-carbonyl]benzonitrile is N#Cc1cccc(C(=O)n2ccc(/C=C/c3cc[nH]c3)n2)c1.
What is the InChIKey of 3-[3-[(E)-2-(1H-pyrrol-3-yl)ethenyl]pyrazole-1-carbonyl]benzonitrile?
The InChIKey is NQDNQIKHDMEMDL-SNAWJCMRSA-N. The full InChI is InChI=1S/C17H12N4O/c18-11-14-2-1-3-15(10-14)17(22)21-9-7-16(20-21)5-4-13-6-8-19-12-13/h1-10,12,19H/b5-4+.
What are the key properties of 3-[3-[(E)-2-(1H-pyrrol-3-yl)ethenyl]pyrazole-1-carbonyl]benzonitrile?
3-[3-[(E)-2-(1H-pyrrol-3-yl)ethenyl]pyrazole-1-carbonyl]benzonitrile has a molecular weight of 288.31 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(E)-2-(1H-pyrrol-3-yl)ethenyl]pyrazole-1-carbonyl]benzonitrile is sourced from PubChem (CID 135895400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).