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

C20H19ClN4O2 — CID 136720557

IUPAC1-[(3R)-5-(1H-benzimidazol-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-chloropropan-1-one
SMILESCOc1ccc([C@H]2CC(c3nc4ccccc4[nH]3)=NN2C(=O)CCCl)cc1
InChIInChI=1S/C20H19ClN4O2/c1-27-14-8-6-13(7-9-14)18-12-17(24-25(18)19(26)10-11-21)20-22-15-4-2-3-5-16(15)23-20/h2-9,18H,10-12H2,1H3,(H,22,23)/t18-/m1/s1
InChIKeyJUQHOSQYJIRTCM-GOSISDBHSA-N
MW382.85 g/mol
LogP3.88
Rot. Bonds5

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

1-[(3R)-5-(1H-benzimidazol-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-chloropropan-1-one (PubChem CID 136720557) has the molecular formula C20H19ClN4O2 and a molecular weight of 382.85 g/mol. Its IUPAC name is 1-[(3R)-5-(1H-benzimidazol-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-chloropropan-1-one.

Molecular Properties

Compound Name1-[(3R)-5-(1H-benzimidazol-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-chloropropan-1-one
PubChem CID136720557
Molecular FormulaC20H19ClN4O2
Molecular Weight382.85 g/mol
Exact Mass382.12
IUPAC Name1-[(3R)-5-(1H-benzimidazol-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-chloropropan-1-one
SMILESCOc1ccc([C@H]2CC(c3nc4ccccc4[nH]3)=NN2C(=O)CCCl)cc1
InChIInChI=1S/C20H19ClN4O2/c1-27-14-8-6-13(7-9-14)18-12-17(24-25(18)19(26)10-11-21)20-22-15-4-2-3-5-16(15)23-20/h2-9,18H,10-12H2,1H3,(H,22,23)/t18-/m1/s1
InChIKeyJUQHOSQYJIRTCM-GOSISDBHSA-N
XLogP3.88
TPSA70.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.85
LogP ≤ 53.88
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

[(3R)-5-(1H-benzimidazol-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-bromofuran-2-yl)methanone
CID 1244838
2-(1H-benzimidazol-2-ylsulfanyl)-1-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 41072458
1-[3-(1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-chloroethanone
CID 3098561
4-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1118091
1-[(3S)-3-(1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-piperidin-1-ylpropan-1-one
CID 41299982
2-chloro-1-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 5019320
1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 2960227
4-[5-(furan-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 47087843
2-(benzenesulfonyl)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 112779771
N-[(4-methoxyphenyl)methyl]-4-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanamide
CID 25413145
4-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 3131545
1-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 7819835

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-5-(1H-benzimidazol-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-chloropropan-1-one?
The IUPAC name of 1-[(3R)-5-(1H-benzimidazol-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-chloropropan-1-one (CID 136720557) is 1-[(3R)-5-(1H-benzimidazol-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-chloropropan-1-one.
What is the SMILES notation for 1-[(3R)-5-(1H-benzimidazol-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-chloropropan-1-one?
The canonical SMILES for 1-[(3R)-5-(1H-benzimidazol-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-chloropropan-1-one is COc1ccc([C@H]2CC(c3nc4ccccc4[nH]3)=NN2C(=O)CCCl)cc1.
What is the InChIKey of 1-[(3R)-5-(1H-benzimidazol-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-chloropropan-1-one?
The InChIKey is JUQHOSQYJIRTCM-GOSISDBHSA-N. The full InChI is InChI=1S/C20H19ClN4O2/c1-27-14-8-6-13(7-9-14)18-12-17(24-25(18)19(26)10-11-21)20-22-15-4-2-3-5-16(15)23-20/h2-9,18H,10-12H2,1H3,(H,22,23)/t18-/m1/s1.
What are the key properties of 1-[(3R)-5-(1H-benzimidazol-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-chloropropan-1-one?
1-[(3R)-5-(1H-benzimidazol-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-chloropropan-1-one has a molecular weight of 382.85 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-5-(1H-benzimidazol-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-chloropropan-1-one is sourced from PubChem (CID 136720557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).