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

C18H17ClN4O — CID 48550797

IUPAC(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
SMILESCc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)c1cnn(C)c1
InChIInChI=1S/C18H17ClN4O/c1-13-16(8-9-17(24)15-10-20-22(2)12-15)18(19)23(21-13)11-14-6-4-3-5-7-14/h3-10,12H,11H2,1-2H3/b9-8+
InChIKeyDNZCXLRSTWKHFB-CMDGGOBGSA-N
MW340.81 g/mol
LogP3.52
Rot. Bonds5

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

(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 48550797) has the molecular formula C18H17ClN4O and a molecular weight of 340.81 g/mol. Its IUPAC name is (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
PubChem CID48550797
Molecular FormulaC18H17ClN4O
Molecular Weight340.81 g/mol
Exact Mass340.11
IUPAC Name(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
SMILESCc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)c1cnn(C)c1
InChIInChI=1S/C18H17ClN4O/c1-13-16(8-9-17(24)15-10-20-22(2)12-15)18(19)23(21-13)11-14-6-4-3-5-7-14/h3-10,12H,11H2,1-2H3/b9-8+
InChIKeyDNZCXLRSTWKHFB-CMDGGOBGSA-N
XLogP3.52
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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2-oxopropyl 3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 4665137
3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide
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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one (CID 48550797) is (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one is Cc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)c1cnn(C)c1.
What is the InChIKey of (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is DNZCXLRSTWKHFB-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H17ClN4O/c1-13-16(8-9-17(24)15-10-20-22(2)12-15)18(19)23(21-13)11-14-6-4-3-5-7-14/h3-10,12H,11H2,1-2H3/b9-8+.
What are the key properties of (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one?
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 340.81 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 48550797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).