(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]prop-2-en-1-one

C19H28ClN3O3 — CID 56547334

IUPAC(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]prop-2-en-1-one
SMILESCc1nn(CC(C)C)c(Cl)c1/C=C/C(=O)N1CCCC(C2OCCO2)C1
InChIInChI=1S/C19H28ClN3O3/c1-13(2)11-23-18(20)16(14(3)21-23)6-7-17(24)22-8-4-5-15(12-22)19-25-9-10-26-19/h6-7,13,15,19H,4-5,8-12H2,1-3H3/b7-6+
InChIKeyPUVBDCOKWRMBFQ-VOTSOKGWSA-N
MW381.90 g/mol
LogP3.13
Rot. Bonds5

About (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]prop-2-en-1-one

(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 56547334) has the molecular formula C19H28ClN3O3 and a molecular weight of 381.90 g/mol. Its IUPAC name is (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]prop-2-en-1-one
PubChem CID56547334
Molecular FormulaC19H28ClN3O3
Molecular Weight381.90 g/mol
Exact Mass381.18
IUPAC Name(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]prop-2-en-1-one
SMILESCc1nn(CC(C)C)c(Cl)c1/C=C/C(=O)N1CCCC(C2OCCO2)C1
InChIInChI=1S/C19H28ClN3O3/c1-13(2)11-23-18(20)16(14(3)21-23)6-7-17(24)22-8-4-5-15(12-22)19-25-9-10-26-19/h6-7,13,15,19H,4-5,8-12H2,1-3H3/b7-6+
InChIKeyPUVBDCOKWRMBFQ-VOTSOKGWSA-N
XLogP3.13
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.90
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[3-(1,3-dioxolan-2-yl)piperidin-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-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]prop-2-en-1-one
CID 56547493
3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-1-(2-ethylpiperidin-1-yl)prop-2-en-1-one
CID 75981659
N-[1-[3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoyl]piperidin-3-yl]-3-fluorobenzenesulfonamide
CID 72687820
(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 33367967
N'-[(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoyl]cyclohexanecarbohydrazide
CID 9327216
4-[[4-[(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]methyl]benzonitrile
CID 31368248
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide
CID 85484852
N-butan-2-yl-3-[3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoyl]-1,3-thiazolidine-4-carboxamide
CID 76878794
(E)-1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-en-1-one
CID 26959737
(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-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]-3-(4-propoxyphenyl)prop-2-en-1-one
CID 56548069
N,N-bis(2-amino-2-oxoethyl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide
CID 72692248

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]prop-2-en-1-one (CID 56547334) is (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]prop-2-en-1-one is Cc1nn(CC(C)C)c(Cl)c1/C=C/C(=O)N1CCCC(C2OCCO2)C1.
What is the InChIKey of (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is PUVBDCOKWRMBFQ-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H28ClN3O3/c1-13(2)11-23-18(20)16(14(3)21-23)6-7-17(24)22-8-4-5-15(12-22)19-25-9-10-26-19/h6-7,13,15,19H,4-5,8-12H2,1-3H3/b7-6+.
What are the key properties of (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]prop-2-en-1-one?
(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 381.90 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 56547334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).