3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one

C19H18Cl2N4O — CID 76871043

IUPAC3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one
SMILESCCn1cc(C(=O)C=Cc2c(C)nn(Cc3ccc(Cl)cc3)c2Cl)cn1
InChIInChI=1S/C19H18Cl2N4O/c1-3-24-12-15(10-22-24)18(26)9-8-17-13(2)23-25(19(17)21)11-14-4-6-16(20)7-5-14/h4-10,12H,3,11H2,1-2H3
InChIKeyGNXASXLQHCHBQS-UHFFFAOYSA-N
MW389.29 g/mol
LogP4.66
Rot. Bonds6

About 3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one

3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 76871043) has the molecular formula C19H18Cl2N4O and a molecular weight of 389.29 g/mol. Its IUPAC name is 3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one
PubChem CID76871043
Molecular FormulaC19H18Cl2N4O
Molecular Weight389.29 g/mol
Exact Mass388.09
IUPAC Name3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one
SMILESCCn1cc(C(=O)C=Cc2c(C)nn(Cc3ccc(Cl)cc3)c2Cl)cn1
InChIInChI=1S/C19H18Cl2N4O/c1-3-24-12-15(10-22-24)18(26)9-8-17-13(2)23-25(19(17)21)11-14-4-6-16(20)7-5-14/h4-10,12H,3,11H2,1-2H3
InChIKeyGNXASXLQHCHBQS-UHFFFAOYSA-N
XLogP4.66
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.29
LogP ≤ 54.66
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)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 48550797
(E)-N-butan-2-yl-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enamide
CID 55334914
2-oxopropyl (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 2499303
(E)-1-(4-acetyl-1,4-diazepan-1-yl)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-en-1-one
CID 99179125
(E)-3-(4-ethylphenyl)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one
CID 19543580
(E)-3-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(5-methylfuran-2-yl)prop-2-en-1-one
CID 46663370
(4-carbamoylphenyl)methyl (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 26961318
2-[3-[3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 76870830
(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)prop-2-en-1-one
CID 56547679
[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 7896382
(E)-3-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 46800527
(E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]prop-2-enamide
CID 55924142

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of 3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one (CID 76871043) is 3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for 3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for 3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one is CCn1cc(C(=O)C=Cc2c(C)nn(Cc3ccc(Cl)cc3)c2Cl)cn1.
What is the InChIKey of 3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is GNXASXLQHCHBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N4O/c1-3-24-12-15(10-22-24)18(26)9-8-17-13(2)23-25(19(17)21)11-14-4-6-16(20)7-5-14/h4-10,12H,3,11H2,1-2H3.
What are the key properties of 3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one?
3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 389.29 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 76871043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).