(E)-3-(1-benzylpyrazol-4-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide

C20H18ClN3O2 — CID 9073393

IUPAC(E)-3-(1-benzylpyrazol-4-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(Cl)cc1NC(=O)/C=C/c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C20H18ClN3O2/c1-26-19-9-8-17(21)11-18(19)23-20(25)10-7-16-12-22-24(14-16)13-15-5-3-2-4-6-15/h2-12,14H,13H2,1H3,(H,23,25)/b10-7+
InChIKeyQIWOFKIIQQDNKI-JXMROGBWSA-N
MW367.84 g/mol
LogP4.25
Rot. Bonds6

About (E)-3-(1-benzylpyrazol-4-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide

(E)-3-(1-benzylpyrazol-4-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide (PubChem CID 9073393) has the molecular formula C20H18ClN3O2 and a molecular weight of 367.84 g/mol. Its IUPAC name is (E)-3-(1-benzylpyrazol-4-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-benzylpyrazol-4-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide
PubChem CID9073393
Molecular FormulaC20H18ClN3O2
Molecular Weight367.84 g/mol
Exact Mass367.11
IUPAC Name(E)-3-(1-benzylpyrazol-4-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(Cl)cc1NC(=O)/C=C/c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C20H18ClN3O2/c1-26-19-9-8-17(21)11-18(19)23-20(25)10-7-16-12-22-24(14-16)13-15-5-3-2-4-6-15/h2-12,14H,13H2,1H3,(H,23,25)/b10-7+
InChIKeyQIWOFKIIQQDNKI-JXMROGBWSA-N
XLogP4.25
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.84
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-N-(5-chloro-2-methoxyphenyl)pyrazole-4-carboxamide
CID 29202321
(E)-3-(1-benzylpyrazol-4-yl)-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methylprop-2-enamide
CID 9183564
methyl (E)-3-(1-benzylpyrazol-4-yl)prop-2-enoate
CID 83765807
(E)-N-(5-chloro-2-methoxyphenyl)-3-(3-methylphenyl)prop-2-enamide
CID 8763498
(E)-3-(1-benzylpyrazol-4-yl)-N-naphthalen-2-ylprop-2-enamide
CID 9072850
N-(5-chloro-2-methoxyphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 881730
(E)-N-(1-benzyl-4-chloropyrazol-3-yl)-3-(1-ethylpyrazol-4-yl)prop-2-enamide
CID 19400807
(E)-3-(1-benzylpyrazol-4-yl)-N-(3-methylsulfanylphenyl)prop-2-enamide
CID 9072581
(E)-N-(5-chloro-2-methoxyphenyl)-3-(2-hydroxyphenyl)prop-2-enamide
CID 6017178
methyl (2R)-2-[[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 9085094
(E)-3-(1-benzylpyrazol-4-yl)-N-[2-(2,4-dimethylphenoxy)ethyl]prop-2-enamide
CID 8531957
methyl 4-[(E)-3-(5-chloro-2-methoxyanilino)-3-oxoprop-1-enyl]benzoate
CID 40627752

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzylpyrazol-4-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(1-benzylpyrazol-4-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide (CID 9073393) is (E)-3-(1-benzylpyrazol-4-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1-benzylpyrazol-4-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(1-benzylpyrazol-4-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide is COc1ccc(Cl)cc1NC(=O)/C=C/c1cnn(Cc2ccccc2)c1.
What is the InChIKey of (E)-3-(1-benzylpyrazol-4-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide?
The InChIKey is QIWOFKIIQQDNKI-JXMROGBWSA-N. The full InChI is InChI=1S/C20H18ClN3O2/c1-26-19-9-8-17(21)11-18(19)23-20(25)10-7-16-12-22-24(14-16)13-15-5-3-2-4-6-15/h2-12,14H,13H2,1H3,(H,23,25)/b10-7+.
What are the key properties of (E)-3-(1-benzylpyrazol-4-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide?
(E)-3-(1-benzylpyrazol-4-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide has a molecular weight of 367.84 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzylpyrazol-4-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 9073393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).