(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one

C20H25ClN4O — CID 78769458

IUPAC(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
SMILESCc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)N1CCCN(C)CC1
InChIInChI=1S/C20H25ClN4O/c1-16-18(9-10-19(26)24-12-6-11-23(2)13-14-24)20(21)25(22-16)15-17-7-4-3-5-8-17/h3-5,7-10H,6,11-15H2,1-2H3/b10-9+
InChIKeyBAEQFVOMJMZRIT-MDZDMXLPSA-N
MW372.90 g/mol
LogP3.07
Rot. Bonds4

About (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one

(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one (PubChem CID 78769458) has the molecular formula C20H25ClN4O and a molecular weight of 372.90 g/mol. Its IUPAC name is (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
PubChem CID78769458
Molecular FormulaC20H25ClN4O
Molecular Weight372.90 g/mol
Exact Mass372.17
IUPAC Name(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
SMILESCc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)N1CCCN(C)CC1
InChIInChI=1S/C20H25ClN4O/c1-16-18(9-10-19(26)24-12-6-11-23(2)13-14-24)20(21)25(22-16)15-17-7-4-3-5-8-17/h3-5,7-10H,6,11-15H2,1-2H3/b10-9+
InChIKeyBAEQFVOMJMZRIT-MDZDMXLPSA-N
XLogP3.07
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one 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 (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one (CID 78769458) is (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one is Cc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)N1CCCN(C)CC1.
What is the InChIKey of (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one?
The InChIKey is BAEQFVOMJMZRIT-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H25ClN4O/c1-16-18(9-10-19(26)24-12-6-11-23(2)13-14-24)20(21)25(22-16)15-17-7-4-3-5-8-17/h3-5,7-10H,6,11-15H2,1-2H3/b10-9+.
What are the key properties of (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one?
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one has a molecular weight of 372.90 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one is sourced from PubChem (CID 78769458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).