(2-methoxyphenyl) 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate

C18H21ClN2O3 — CID 76857996

IUPAC(2-methoxyphenyl) 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
SMILESCCCCn1nc(C)c(C=CC(=O)Oc2ccccc2OC)c1Cl
InChIInChI=1S/C18H21ClN2O3/c1-4-5-12-21-18(19)14(13(2)20-21)10-11-17(22)24-16-9-7-6-8-15(16)23-3/h6-11H,4-5,12H2,1-3H3
InChIKeyWDNSLVWRASAUIV-UHFFFAOYSA-N
MW348.83 g/mol
LogP4.27
Rot. Bonds7

About (2-methoxyphenyl) 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate

(2-methoxyphenyl) 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate (PubChem CID 76857996) has the molecular formula C18H21ClN2O3 and a molecular weight of 348.83 g/mol. Its IUPAC name is (2-methoxyphenyl) 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name(2-methoxyphenyl) 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
PubChem CID76857996
Molecular FormulaC18H21ClN2O3
Molecular Weight348.83 g/mol
Exact Mass348.12
IUPAC Name(2-methoxyphenyl) 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
SMILESCCCCn1nc(C)c(C=CC(=O)Oc2ccccc2OC)c1Cl
InChIInChI=1S/C18H21ClN2O3/c1-4-5-12-21-18(19)14(13(2)20-21)10-11-17(22)24-16-9-7-6-8-15(16)23-3/h6-11H,4-5,12H2,1-3H3
InChIKeyWDNSLVWRASAUIV-UHFFFAOYSA-N
XLogP4.27
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide
CID 26586348
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 42999695
[2-(methylamino)-2-oxoethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 7978780
[2-oxo-2-(phenylcarbamoylamino)ethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 8987117
(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)-N-(2-methylsulfanylphenyl)prop-2-enamide
CID 31494422
[2-(methylcarbamoylamino)-2-oxoethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 7978786
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N,N-dipropylprop-2-enamide
CID 52516894
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]prop-2-enamide
CID 43000050
[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 7978812
[2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 29316410
3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-[4-(2-methoxyacetyl)piperazin-1-yl]prop-2-en-1-one
CID 76862316

Frequently Asked Questions

What is the IUPAC name of (2-methoxyphenyl) 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of (2-methoxyphenyl) 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate (CID 76857996) is (2-methoxyphenyl) 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for (2-methoxyphenyl) 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for (2-methoxyphenyl) 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate is CCCCn1nc(C)c(C=CC(=O)Oc2ccccc2OC)c1Cl.
What is the InChIKey of (2-methoxyphenyl) 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate?
The InChIKey is WDNSLVWRASAUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O3/c1-4-5-12-21-18(19)14(13(2)20-21)10-11-17(22)24-16-9-7-6-8-15(16)23-3/h6-11H,4-5,12H2,1-3H3.
What are the key properties of (2-methoxyphenyl) 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate?
(2-methoxyphenyl) 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate has a molecular weight of 348.83 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxyphenyl) 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 76857996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).