N-[3-(azepan-1-yl)propyl]-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide

C20H33ClN4O — CID 76858475

IUPACN-[3-(azepan-1-yl)propyl]-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide
SMILESCCCCn1nc(C)c(C=CC(=O)NCCCN2CCCCCC2)c1Cl
InChIInChI=1S/C20H33ClN4O/c1-3-4-16-25-20(21)18(17(2)23-25)10-11-19(26)22-12-9-15-24-13-7-5-6-8-14-24/h10-11H,3-9,12-16H2,1-2H3,(H,22,26)
InChIKeyRNVVOZRPGZMSKJ-UHFFFAOYSA-N
MW380.96 g/mol
LogP4.04
Rot. Bonds9

About N-[3-(azepan-1-yl)propyl]-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide

N-[3-(azepan-1-yl)propyl]-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide (PubChem CID 76858475) has the molecular formula C20H33ClN4O and a molecular weight of 380.96 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)propyl]-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)propyl]-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide
PubChem CID76858475
Molecular FormulaC20H33ClN4O
Molecular Weight380.96 g/mol
Exact Mass380.23
IUPAC NameN-[3-(azepan-1-yl)propyl]-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide
SMILESCCCCn1nc(C)c(C=CC(=O)NCCCN2CCCCCC2)c1Cl
InChIInChI=1S/C20H33ClN4O/c1-3-4-16-25-20(21)18(17(2)23-25)10-11-19(26)22-12-9-15-24-13-7-5-6-8-14-24/h10-11H,3-9,12-16H2,1-2H3,(H,22,26)
InChIKeyRNVVOZRPGZMSKJ-UHFFFAOYSA-N
XLogP4.04
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.96
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[3-(azepan-1-yl)propyl]-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide 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-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[4-(4-methylpiperidin-1-yl)butyl]prop-2-enamide
CID 55716734
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]prop-2-enamide
CID 33426890
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]prop-2-enamide
CID 60621979
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2-methylphenyl)methyl]prop-2-enamide
CID 9092928
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-ethylpiperazin-1-yl)prop-2-en-1-one
CID 134016865
tert-butyl N-[2-[3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoylamino]-2-methylpropyl]carbamate
CID 72686470
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(4-nitroanilino)ethyl]prop-2-enamide
CID 27166685
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(1-hydroxybutan-2-yl)prop-2-enamide
CID 110886394
3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2R)-4-hydroxybutan-2-yl]prop-2-enamide
CID 91943495
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(1-methoxypropan-2-yl)prop-2-enamide
CID 51144224
[2-[[[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]methyl]phenyl]methyl-dimethylazanium
CID 9069379
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide
CID 26586348

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)propyl]-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of N-[3-(azepan-1-yl)propyl]-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide (CID 76858475) is N-[3-(azepan-1-yl)propyl]-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for N-[3-(azepan-1-yl)propyl]-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for N-[3-(azepan-1-yl)propyl]-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide is CCCCn1nc(C)c(C=CC(=O)NCCCN2CCCCCC2)c1Cl.
What is the InChIKey of N-[3-(azepan-1-yl)propyl]-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide?
The InChIKey is RNVVOZRPGZMSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33ClN4O/c1-3-4-16-25-20(21)18(17(2)23-25)10-11-19(26)22-12-9-15-24-13-7-5-6-8-14-24/h10-11H,3-9,12-16H2,1-2H3,(H,22,26).
What are the key properties of N-[3-(azepan-1-yl)propyl]-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide?
N-[3-(azepan-1-yl)propyl]-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide has a molecular weight of 380.96 g/mol, XLogP of 4.04, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)propyl]-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 76858475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).