(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one

C19H21ClN2O3 — CID 8860250

IUPAC(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
SMILESCCCCn1nc(C)c(/C=C/C(=O)c2ccc3c(c2)OCCO3)c1Cl
InChIInChI=1S/C19H21ClN2O3/c1-3-4-9-22-19(20)15(13(2)21-22)6-7-16(23)14-5-8-17-18(12-14)25-11-10-24-17/h5-8,12H,3-4,9-11H2,1-2H3/b7-6+
InChIKeyIAEMSSVEVKYYAQ-VOTSOKGWSA-N
MW360.84 g/mol
LogP4.31
Rot. Bonds6

About (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one

(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one (PubChem CID 8860250) has the molecular formula C19H21ClN2O3 and a molecular weight of 360.84 g/mol. Its IUPAC name is (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
PubChem CID8860250
Molecular FormulaC19H21ClN2O3
Molecular Weight360.84 g/mol
Exact Mass360.12
IUPAC Name(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
SMILESCCCCn1nc(C)c(/C=C/C(=O)c2ccc3c(c2)OCCO3)c1Cl
InChIInChI=1S/C19H21ClN2O3/c1-3-4-9-22-19(20)15(13(2)21-22)6-7-16(23)14-5-8-17-18(12-14)25-11-10-24-17/h5-8,12H,3-4,9-11H2,1-2H3/b7-6+
InChIKeyIAEMSSVEVKYYAQ-VOTSOKGWSA-N
XLogP4.31
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 54.31
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

(E)-N-(1,3-benzodioxol-5-yl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide
CID 8869941
3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enamide
CID 78829082
(E)-1-(1,3-benzodioxol-5-yl)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one
CID 8858500
(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
(E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 19556800
(2S)-4-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946204
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-ethylpiperazin-1-yl)prop-2-en-1-one
CID 134016865
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 4775934
(E)-3-anthracen-9-yl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 6062819
(2-methoxyphenyl) 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 76857996
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2,4-difluorophenyl)methyl]-N-methylprop-2-enamide
CID 55549462
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]prop-2-enamide
CID 9145853

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one (CID 8860250) is (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one is CCCCn1nc(C)c(/C=C/C(=O)c2ccc3c(c2)OCCO3)c1Cl.
What is the InChIKey of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one?
The InChIKey is IAEMSSVEVKYYAQ-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H21ClN2O3/c1-3-4-9-22-19(20)15(13(2)21-22)6-7-16(23)14-5-8-17-18(12-14)25-11-10-24-17/h5-8,12H,3-4,9-11H2,1-2H3/b7-6+.
What are the key properties of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one?
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one has a molecular weight of 360.84 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one is sourced from PubChem (CID 8860250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).