2-pyridin-3-yloxyethyl (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate

C20H18ClN3O3 — CID 166209968

IUPAC2-pyridin-3-yloxyethyl (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=C/C(=O)OCCOc1cccnc1
InChIInChI=1S/C20H18ClN3O3/c1-15-18(20(21)24(23-15)16-6-3-2-4-7-16)9-10-19(25)27-13-12-26-17-8-5-11-22-14-17/h2-11,14H,12-13H2,1H3/b10-9+
InChIKeyNOGVCPWBHNSAML-MDZDMXLPSA-N
MW383.84 g/mol
LogP3.86
Rot. Bonds7

About 2-pyridin-3-yloxyethyl (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate

2-pyridin-3-yloxyethyl (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate (PubChem CID 166209968) has the molecular formula C20H18ClN3O3 and a molecular weight of 383.84 g/mol. Its IUPAC name is 2-pyridin-3-yloxyethyl (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name2-pyridin-3-yloxyethyl (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
PubChem CID166209968
Molecular FormulaC20H18ClN3O3
Molecular Weight383.84 g/mol
Exact Mass383.10
IUPAC Name2-pyridin-3-yloxyethyl (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=C/C(=O)OCCOc1cccnc1
InChIInChI=1S/C20H18ClN3O3/c1-15-18(20(21)24(23-15)16-6-3-2-4-7-16)9-10-19(25)27-13-12-26-17-8-5-11-22-14-17/h2-11,14H,12-13H2,1H3/b10-9+
InChIKeyNOGVCPWBHNSAML-MDZDMXLPSA-N
XLogP3.86
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylphenoxy)ethyl 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 71953038
[2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 7583271
2-phenoxyethyl 3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 5027117
propan-2-yl (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 35538457
[2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 7583106
3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 78792692
[2-(2,6-dimethylanilino)-2-oxoethyl] (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 46796434
(5-methyl-1,2-oxazol-3-yl)methyl (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 8954724
(2-morpholin-4-yl-2-oxoethyl) (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 7583296
(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-1-phenylprop-2-en-1-one
CID 6048412
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 7583298
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 7583384

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-3-yloxyethyl (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of 2-pyridin-3-yloxyethyl (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate (CID 166209968) is 2-pyridin-3-yloxyethyl (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for 2-pyridin-3-yloxyethyl (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for 2-pyridin-3-yloxyethyl (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate is Cc1nn(-c2ccccc2)c(Cl)c1/C=C/C(=O)OCCOc1cccnc1.
What is the InChIKey of 2-pyridin-3-yloxyethyl (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate?
The InChIKey is NOGVCPWBHNSAML-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H18ClN3O3/c1-15-18(20(21)24(23-15)16-6-3-2-4-7-16)9-10-19(25)27-13-12-26-17-8-5-11-22-14-17/h2-11,14H,12-13H2,1H3/b10-9+.
What are the key properties of 2-pyridin-3-yloxyethyl (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate?
2-pyridin-3-yloxyethyl (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate has a molecular weight of 383.84 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-3-yloxyethyl (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 166209968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).