3-[4-[(Z)-[(3-chloro-4-methylphenyl)hydrazinylidene]methyl]-3-phenylpyrazol-1-yl]propanenitrile

C20H18ClN5 — CID 9069321

IUPAC3-[4-[(Z)-[(3-chloro-4-methylphenyl)hydrazinylidene]methyl]-3-phenylpyrazol-1-yl]propanenitrile
SMILESCc1ccc(N/N=C\c2cn(CCC#N)nc2-c2ccccc2)cc1Cl
InChIInChI=1S/C20H18ClN5/c1-15-8-9-18(12-19(15)21)24-23-13-17-14-26(11-5-10-22)25-20(17)16-6-3-2-4-7-16/h2-4,6-9,12-14,24H,5,11H2,1H3/b23-13-
InChIKeyFEVGGRZGHLCAMJ-QRVIBDJDSA-N
MW363.85 g/mol
LogP4.87
Rot. Bonds6

About 3-[4-[(Z)-[(3-chloro-4-methylphenyl)hydrazinylidene]methyl]-3-phenylpyrazol-1-yl]propanenitrile

3-[4-[(Z)-[(3-chloro-4-methylphenyl)hydrazinylidene]methyl]-3-phenylpyrazol-1-yl]propanenitrile (PubChem CID 9069321) has the molecular formula C20H18ClN5 and a molecular weight of 363.85 g/mol. Its IUPAC name is 3-[4-[(Z)-[(3-chloro-4-methylphenyl)hydrazinylidene]methyl]-3-phenylpyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[(Z)-[(3-chloro-4-methylphenyl)hydrazinylidene]methyl]-3-phenylpyrazol-1-yl]propanenitrile
PubChem CID9069321
Molecular FormulaC20H18ClN5
Molecular Weight363.85 g/mol
Exact Mass363.13
IUPAC Name3-[4-[(Z)-[(3-chloro-4-methylphenyl)hydrazinylidene]methyl]-3-phenylpyrazol-1-yl]propanenitrile
SMILESCc1ccc(N/N=C\c2cn(CCC#N)nc2-c2ccccc2)cc1Cl
InChIInChI=1S/C20H18ClN5/c1-15-8-9-18(12-19(15)21)24-23-13-17-14-26(11-5-10-22)25-20(17)16-6-3-2-4-7-16/h2-4,6-9,12-14,24H,5,11H2,1H3/b23-13-
InChIKeyFEVGGRZGHLCAMJ-QRVIBDJDSA-N
XLogP4.87
TPSA66.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenoxy)-N-[(Z)-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylideneamino]acetamide
CID 9358676
4-[(2Z)-2-[[1-(2-cyanoethyl)-4-methylpyrazol-3-yl]methylidene]hydrazinyl]benzoic acid
CID 6028893
N'-[(Z)-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylideneamino]-N-cyclopropyloxamide
CID 9352466
3-chloro-4-methyl-N-[(E)-(1-methylindol-3-yl)methylideneamino]aniline
CID 110506574
3-[4-[(1,3-dioxoinden-2-ylidene)methyl]-3-phenylpyrazol-1-yl]propanenitrile
CID 8855126
4-[3-(4-boronophenyl)-4-[(E)-[(3-chloro-4-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid
CID 172960514
3-chloro-N-[(E)-(1-ethylindol-3-yl)methylideneamino]-4-methylaniline
CID 110506575
(3R)-N-[(Z)-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9238412
1-(2-cyanoethyl)-3-phenylpyrazole-4-carboxylic acid
CID 2333905
3-[4-[(E)-3-(4-chloro-3-nitrophenyl)-3-oxoprop-1-enyl]-3-phenylpyrazol-1-yl]propanenitrile
CID 8854628
3-chloro-4-methyl-N-[(Z)-(1-methyl-2-phenylindol-3-yl)methylideneamino]aniline
CID 6108853
2-[(E)-2-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]ethenyl]quinoline-4-carboxylic acid
CID 9446895

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(Z)-[(3-chloro-4-methylphenyl)hydrazinylidene]methyl]-3-phenylpyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[4-[(Z)-[(3-chloro-4-methylphenyl)hydrazinylidene]methyl]-3-phenylpyrazol-1-yl]propanenitrile (CID 9069321) is 3-[4-[(Z)-[(3-chloro-4-methylphenyl)hydrazinylidene]methyl]-3-phenylpyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[(Z)-[(3-chloro-4-methylphenyl)hydrazinylidene]methyl]-3-phenylpyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[(Z)-[(3-chloro-4-methylphenyl)hydrazinylidene]methyl]-3-phenylpyrazol-1-yl]propanenitrile is Cc1ccc(N/N=C\c2cn(CCC#N)nc2-c2ccccc2)cc1Cl.
What is the InChIKey of 3-[4-[(Z)-[(3-chloro-4-methylphenyl)hydrazinylidene]methyl]-3-phenylpyrazol-1-yl]propanenitrile?
The InChIKey is FEVGGRZGHLCAMJ-QRVIBDJDSA-N. The full InChI is InChI=1S/C20H18ClN5/c1-15-8-9-18(12-19(15)21)24-23-13-17-14-26(11-5-10-22)25-20(17)16-6-3-2-4-7-16/h2-4,6-9,12-14,24H,5,11H2,1H3/b23-13-.
What are the key properties of 3-[4-[(Z)-[(3-chloro-4-methylphenyl)hydrazinylidene]methyl]-3-phenylpyrazol-1-yl]propanenitrile?
3-[4-[(Z)-[(3-chloro-4-methylphenyl)hydrazinylidene]methyl]-3-phenylpyrazol-1-yl]propanenitrile has a molecular weight of 363.85 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(Z)-[(3-chloro-4-methylphenyl)hydrazinylidene]methyl]-3-phenylpyrazol-1-yl]propanenitrile is sourced from PubChem (CID 9069321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).