1-[3-(1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-chloroethanone

C19H17ClN4O2 — CID 3098561

IUPAC1-[3-(1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-chloroethanone
SMILESCOc1ccc(C2=NN(C(=O)CCl)C(c3nc4ccccc4[nH]3)C2)cc1
InChIInChI=1S/C19H17ClN4O2/c1-26-13-8-6-12(7-9-13)16-10-17(24(23-16)18(25)11-20)19-21-14-4-2-3-5-15(14)22-19/h2-9,17H,10-11H2,1H3,(H,21,22)
InChIKeyVTDMXPZYBNCBTQ-UHFFFAOYSA-N
MW368.82 g/mol
LogP3.49
Rot. Bonds4

About 1-[3-(1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-chloroethanone

1-[3-(1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-chloroethanone (PubChem CID 3098561) has the molecular formula C19H17ClN4O2 and a molecular weight of 368.82 g/mol. Its IUPAC name is 1-[3-(1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-chloroethanone.

Molecular Properties

Compound Name1-[3-(1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-chloroethanone
PubChem CID3098561
Molecular FormulaC19H17ClN4O2
Molecular Weight368.82 g/mol
Exact Mass368.10
IUPAC Name1-[3-(1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-chloroethanone
SMILESCOc1ccc(C2=NN(C(=O)CCl)C(c3nc4ccccc4[nH]3)C2)cc1
InChIInChI=1S/C19H17ClN4O2/c1-26-13-8-6-12(7-9-13)16-10-17(24(23-16)18(25)11-20)19-21-14-4-2-3-5-15(14)22-19/h2-9,17H,10-11H2,1H3,(H,21,22)
InChIKeyVTDMXPZYBNCBTQ-UHFFFAOYSA-N
XLogP3.49
TPSA70.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 4306374
1-[(3S)-3-(1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-piperidin-1-ylpropan-1-one
CID 41299982
[(3S)-3-(1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-bromofuran-2-yl)methanone
CID 1102479
2-(1H-benzimidazol-2-ylsulfanyl)-1-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 41072458
[3-[(3S)-3-(1H-benzimidazol-2-yl)-5-(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-3-oxopropyl]-diethylazanium
CID 6989750
1-[(3R)-5-(1H-benzimidazol-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-chloropropan-1-one
CID 136720557
2-chloro-1-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 5019320
2-chloro-1-[5-(4-methoxyphenyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 71844508
2-chloro-1-[3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 66488625
[(3S)-3-(1H-benzimidazol-2-yl)-5-(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-(2-methylphenyl)methanone
CID 1108846
1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 2960227
(2R)-2-(1H-benzimidazol-2-yl)-N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboxamide
CID 129366444

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-chloroethanone?
The IUPAC name of 1-[3-(1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-chloroethanone (CID 3098561) is 1-[3-(1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-chloroethanone.
What is the SMILES notation for 1-[3-(1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-chloroethanone?
The canonical SMILES for 1-[3-(1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-chloroethanone is COc1ccc(C2=NN(C(=O)CCl)C(c3nc4ccccc4[nH]3)C2)cc1.
What is the InChIKey of 1-[3-(1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-chloroethanone?
The InChIKey is VTDMXPZYBNCBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O2/c1-26-13-8-6-12(7-9-13)16-10-17(24(23-16)18(25)11-20)19-21-14-4-2-3-5-15(14)22-19/h2-9,17H,10-11H2,1H3,(H,21,22).
What are the key properties of 1-[3-(1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-chloroethanone?
1-[3-(1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-chloroethanone has a molecular weight of 368.82 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-chloroethanone is sourced from PubChem (CID 3098561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).