(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

Related Compounds

(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-morpholin-4-ylprop-2-en-1-one
CID 26274167
(E)-1-(4-acetyl-1,4-diazepan-1-yl)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-en-1-one
CID 99179125
(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-en-1-one
CID 26831963
(E)-1-(4-benzyl-1,4-diazepan-1-yl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-en-1-one
CID 55461453
4-[3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]-1,4-diazepane-1-carboxamide
CID 72687400
(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)prop-2-en-1-one
CID 56547679
2-[4-[3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-N-methylacetamide
CID 78801342
(E)-3-(2,6-dichlorophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 17164954
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 48550797
benzyl (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 7913939
N-benzyl-2-[4-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]acetamide
CID 30458912
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one
CID 55872525

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).