5-(3-aminopropylamino)-1-(4-chlorophenyl)-3-(4-methylbenzoyl)pyrazole-4-carbonitrile;1-(4-chlorophenyl)-5-[3-(1,3-dioxoisoindol-2-yl)propylamino]-3-(4-methylbenzoyl)pyrazole-4-carbonitrile

C50H42Cl2N10O4 — CID 160706666

IUPAC5-(3-aminopropylamino)-1-(4-chlorophenyl)-3-(4-methylbenzoyl)pyrazole-4-carbonitrile;1-(4-chlorophenyl)-5-[3-(1,3-dioxoisoindol-2-yl)propylamino]-3-(4-methylbenzoyl)pyrazole-4-carbonitrile
SMILESCc1ccc(C(=O)c2nn(-c3ccc(Cl)cc3)c(NCCCN)c2C#N)cc1.Cc1ccc(C(=O)c2nn(-c3ccc(Cl)cc3)c(NCCCN3C(=O)c4ccccc4C3=O)c2C#N)cc1
InChIInChI=1S/C29H22ClN5O3.C21H20ClN5O/c1-18-7-9-19(10-8-18)26(36)25-24(17-31)27(35(33-25)21-13-11-20(30)12-14-21)32-15-4-16-34-28(37)22-5-2-3-6-23(22)29(34)38;1-14-3-5-15(6-4-14)20(28)19-18(13-24)21(25-12-2-11-23)27(26-19)17-9-7-16(22)8-10-17/h2-3,5-14,32H,4,15-16H2,1H3;3-10,25H,2,11-12,23H2,1H3
InChIKeyRRHWLYGTXJKMKQ-UHFFFAOYSA-N
MW917.86 g/mol
LogP8.73
Rot. Bonds15

About 5-(3-aminopropylamino)-1-(4-chlorophenyl)-3-(4-methylbenzoyl)pyrazole-4-carbonitrile;1-(4-chlorophenyl)-5-[3-(1,3-dioxoisoindol-2-yl)propylamino]-3-(4-methylbenzoyl)pyrazole-4-carbonitrile

5-(3-aminopropylamino)-1-(4-chlorophenyl)-3-(4-methylbenzoyl)pyrazole-4-carbonitrile;1-(4-chlorophenyl)-5-[3-(1,3-dioxoisoindol-2-yl)propylamino]-3-(4-methylbenzoyl)pyrazole-4-carbonitrile (PubChem CID 160706666) has the molecular formula C50H42Cl2N10O4 and a molecular weight of 917.86 g/mol. Its IUPAC name is 5-(3-aminopropylamino)-1-(4-chlorophenyl)-3-(4-methylbenzoyl)pyrazole-4-carbonitrile;1-(4-chlorophenyl)-5-[3-(1,3-dioxoisoindol-2-yl)propylamino]-3-(4-methylbenzoyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(3-aminopropylamino)-1-(4-chlorophenyl)-3-(4-methylbenzoyl)pyrazole-4-carbonitrile;1-(4-chlorophenyl)-5-[3-(1,3-dioxoisoindol-2-yl)propylamino]-3-(4-methylbenzoyl)pyrazole-4-carbonitrile
PubChem CID160706666
Molecular FormulaC50H42Cl2N10O4
Molecular Weight917.86 g/mol
Exact Mass916.28
IUPAC Name5-(3-aminopropylamino)-1-(4-chlorophenyl)-3-(4-methylbenzoyl)pyrazole-4-carbonitrile;1-(4-chlorophenyl)-5-[3-(1,3-dioxoisoindol-2-yl)propylamino]-3-(4-methylbenzoyl)pyrazole-4-carbonitrile
SMILESCc1ccc(C(=O)c2nn(-c3ccc(Cl)cc3)c(NCCCN)c2C#N)cc1.Cc1ccc(C(=O)c2nn(-c3ccc(Cl)cc3)c(NCCCN3C(=O)c4ccccc4C3=O)c2C#N)cc1
InChIInChI=1S/C29H22ClN5O3.C21H20ClN5O/c1-18-7-9-19(10-8-18)26(36)25-24(17-31)27(35(33-25)21-13-11-20(30)12-14-21)32-15-4-16-34-28(37)22-5-2-3-6-23(22)29(34)38;1-14-3-5-15(6-4-14)20(28)19-18(13-24)21(25-12-2-11-23)27(26-19)17-9-7-16(22)8-10-17/h2-3,5-14,32H,4,15-16H2,1H3;3-10,25H,2,11-12,23H2,1H3
InChIKeyRRHWLYGTXJKMKQ-UHFFFAOYSA-N
XLogP8.73
TPSA204.82 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500917.86
LogP ≤ 58.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 5-(3-aminopropylamino)-1-(4-chlorophenyl)-3-(4-methylbenzoyl)pyrazole-4-carbonitrile;1-(4-chlorophenyl)-5-[3-(1,3-dioxoisoindol-2-yl)propylamino]-3-(4-methylbenzoyl)pyrazole-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminopropylamino)-1-(4-chlorophenyl)-3-(4-methylbenzoyl)pyrazole-4-carbonitrile;1-(4-chlorophenyl)-5-[3-(1,3-dioxoisoindol-2-yl)propylamino]-3-(4-methylbenzoyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-(3-aminopropylamino)-1-(4-chlorophenyl)-3-(4-methylbenzoyl)pyrazole-4-carbonitrile;1-(4-chlorophenyl)-5-[3-(1,3-dioxoisoindol-2-yl)propylamino]-3-(4-methylbenzoyl)pyrazole-4-carbonitrile (CID 160706666) is 5-(3-aminopropylamino)-1-(4-chlorophenyl)-3-(4-methylbenzoyl)pyrazole-4-carbonitrile;1-(4-chlorophenyl)-5-[3-(1,3-dioxoisoindol-2-yl)propylamino]-3-(4-methylbenzoyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-(3-aminopropylamino)-1-(4-chlorophenyl)-3-(4-methylbenzoyl)pyrazole-4-carbonitrile;1-(4-chlorophenyl)-5-[3-(1,3-dioxoisoindol-2-yl)propylamino]-3-(4-methylbenzoyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-(3-aminopropylamino)-1-(4-chlorophenyl)-3-(4-methylbenzoyl)pyrazole-4-carbonitrile;1-(4-chlorophenyl)-5-[3-(1,3-dioxoisoindol-2-yl)propylamino]-3-(4-methylbenzoyl)pyrazole-4-carbonitrile is Cc1ccc(C(=O)c2nn(-c3ccc(Cl)cc3)c(NCCCN)c2C#N)cc1.Cc1ccc(C(=O)c2nn(-c3ccc(Cl)cc3)c(NCCCN3C(=O)c4ccccc4C3=O)c2C#N)cc1.
What is the InChIKey of 5-(3-aminopropylamino)-1-(4-chlorophenyl)-3-(4-methylbenzoyl)pyrazole-4-carbonitrile;1-(4-chlorophenyl)-5-[3-(1,3-dioxoisoindol-2-yl)propylamino]-3-(4-methylbenzoyl)pyrazole-4-carbonitrile?
The InChIKey is RRHWLYGTXJKMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClN5O3.C21H20ClN5O/c1-18-7-9-19(10-8-18)26(36)25-24(17-31)27(35(33-25)21-13-11-20(30)12-14-21)32-15-4-16-34-28(37)22-5-2-3-6-23(22)29(34)38;1-14-3-5-15(6-4-14)20(28)19-18(13-24)21(25-12-2-11-23)27(26-19)17-9-7-16(22)8-10-17/h2-3,5-14,32H,4,15-16H2,1H3;3-10,25H,2,11-12,23H2,1H3.
What are the key properties of 5-(3-aminopropylamino)-1-(4-chlorophenyl)-3-(4-methylbenzoyl)pyrazole-4-carbonitrile;1-(4-chlorophenyl)-5-[3-(1,3-dioxoisoindol-2-yl)propylamino]-3-(4-methylbenzoyl)pyrazole-4-carbonitrile?
5-(3-aminopropylamino)-1-(4-chlorophenyl)-3-(4-methylbenzoyl)pyrazole-4-carbonitrile;1-(4-chlorophenyl)-5-[3-(1,3-dioxoisoindol-2-yl)propylamino]-3-(4-methylbenzoyl)pyrazole-4-carbonitrile has a molecular weight of 917.86 g/mol, XLogP of 8.73, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminopropylamino)-1-(4-chlorophenyl)-3-(4-methylbenzoyl)pyrazole-4-carbonitrile;1-(4-chlorophenyl)-5-[3-(1,3-dioxoisoindol-2-yl)propylamino]-3-(4-methylbenzoyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 160706666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).