[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

C22H23ClN4O2 — CID 1314825

IUPAC[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3cccc(Cn4cc(Cl)cn4)c3)CC2)cc1
InChIInChI=1S/C22H23ClN4O2/c1-29-21-7-5-20(6-8-21)25-9-11-26(12-10-25)22(28)18-4-2-3-17(13-18)15-27-16-19(23)14-24-27/h2-8,13-14,16H,9-12,15H2,1H3
InChIKeySJTATABLRGYRKY-UHFFFAOYSA-N
MW410.91 g/mol
LogP3.56
Rot. Bonds5

About [3-[(4-chloropyrazol-1-yl)methyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 1314825) has the molecular formula C22H23ClN4O2 and a molecular weight of 410.91 g/mol. Its IUPAC name is [3-[(4-chloropyrazol-1-yl)methyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID1314825
Molecular FormulaC22H23ClN4O2
Molecular Weight410.91 g/mol
Exact Mass410.15
IUPAC Name[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3cccc(Cn4cc(Cl)cn4)c3)CC2)cc1
InChIInChI=1S/C22H23ClN4O2/c1-29-21-7-5-20(6-8-21)25-9-11-26(12-10-25)22(28)18-4-2-3-17(13-18)15-27-16-19(23)14-24-27/h2-8,13-14,16H,9-12,15H2,1H3
InChIKeySJTATABLRGYRKY-UHFFFAOYSA-N
XLogP3.56
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

[4-(4-fluorophenyl)piperazino][1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]methanone
CID 2812819
N-{3-(4-Chloro-2-methyl-2H-pyrazol-3-yl)-4-[2-(3-oxo-piperazin-1-yl)-ethoxy]-phenyl}-3-trifluoromethyl-benzamide
CID 46833370
N-{4-[2-(4-Acetylpiperazin-1-yl)ethoxy]-3-(4-chloro-1-methyl-1H-pyrazol-5-yl)phenyl}-3-fluorobenzamide
CID 46833372
N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide
CID 24981609
[5-(4-Chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-piperidin-1-ylmethanone
CID 71698083
1-(4-methoxyphenyl)-N-(2-methyl-2-morpholin-4-ylpropyl)-3-phenylpyrazole-4-carboxamide
CID 155570013
1-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)-3-phenylpyrazole-4-carboxamide
CID 162666303
1-(2-cyanoethyl)-N-(4-methoxyphenyl)-3-phenyl-1H-pyrazole-4-carboxamide
CID 2473238
4-fluoro-3-(1-methylpyrazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 72203147
4-chloro-3-(1-methylpyrazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 72203282
1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-4-(4-methoxyphenyl)piperazine
CID 1034354
(4-Chloro-2-methylpyrazol-3-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 6469727

Frequently Asked Questions

What is the IUPAC name of [3-[(4-chloropyrazol-1-yl)methyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [3-[(4-chloropyrazol-1-yl)methyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (CID 1314825) is [3-[(4-chloropyrazol-1-yl)methyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-[(4-chloropyrazol-1-yl)methyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-[(4-chloropyrazol-1-yl)methyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is COc1ccc(N2CCN(C(=O)c3cccc(Cn4cc(Cl)cn4)c3)CC2)cc1.
What is the InChIKey of [3-[(4-chloropyrazol-1-yl)methyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is SJTATABLRGYRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O2/c1-29-21-7-5-20(6-8-21)25-9-11-26(12-10-25)22(28)18-4-2-3-17(13-18)15-27-16-19(23)14-24-27/h2-8,13-14,16H,9-12,15H2,1H3.
What are the key properties of [3-[(4-chloropyrazol-1-yl)methyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 410.91 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-chloropyrazol-1-yl)methyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 1314825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).