[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-(4-phenylpiperazin-1-yl)methanone

C21H21ClN4O — CID 1223551

IUPAC[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-(4-phenylpiperazin-1-yl)methanone
SMILESO=C(c1ccc(Cn2cc(Cl)cn2)cc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H21ClN4O/c22-19-14-23-26(16-19)15-17-6-8-18(9-7-17)21(27)25-12-10-24(11-13-25)20-4-2-1-3-5-20/h1-9,14,16H,10-13,15H2
InChIKeyGIVXLWYCBOZHTC-UHFFFAOYSA-N
MW380.88 g/mol
LogP3.55
Rot. Bonds4

About [4-[(4-chloropyrazol-1-yl)methyl]phenyl]-(4-phenylpiperazin-1-yl)methanone

[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-(4-phenylpiperazin-1-yl)methanone (PubChem CID 1223551) has the molecular formula C21H21ClN4O and a molecular weight of 380.88 g/mol. Its IUPAC name is [4-[(4-chloropyrazol-1-yl)methyl]phenyl]-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-(4-phenylpiperazin-1-yl)methanone
PubChem CID1223551
Molecular FormulaC21H21ClN4O
Molecular Weight380.88 g/mol
Exact Mass380.14
IUPAC Name[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-(4-phenylpiperazin-1-yl)methanone
SMILESO=C(c1ccc(Cn2cc(Cl)cn2)cc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H21ClN4O/c22-19-14-23-26(16-19)15-17-6-8-18(9-7-17)21(27)25-12-10-24(11-13-25)20-4-2-1-3-5-20/h1-9,14,16H,10-13,15H2
InChIKeyGIVXLWYCBOZHTC-UHFFFAOYSA-N
XLogP3.55
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

CID 155557232
CID 155557232
4-[(4-chloro-1H-pyrazol-1-yl)methyl]-N-(1-naphthyl)benzamide
CID 1224602
N-[4-[(3-chloro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl)-propylamino]butyl]-4-phenylbenzamide
CID 52937777
2-(1,3-Diphenylpyrazol-4-yl)-1-piperidin-1-ylethanone
CID 4799063
N-(3-chlorophenyl)-4-[(4-chloro-1H-pyrazol-1-yl)methyl]benzamide
CID 708266
4-[(4-chloro-1H-pyrazol-1-yl)methyl]-N-(2-fluoro-5-methylphenyl)benzamide
CID 892256
4-[(4-chloro-1H-pyrazol-1-yl)methyl]-N'-[4-(dimethylamino)benzylidene]benzohydrazide
CID 5430514
2-(4-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl)-1-(4-fluorophenyl)ethanone
CID 24810867
2-[4-(4-Chloro-1-ethyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone
CID 24812467
N-[(3R)-1-cyclobutylpyrrolidin-3-yl]-N-methyl-4-(pyrazol-1-ylmethyl)benzamide
CID 25122012
1-(4-Benzoyl-2-methylpiperazin-1-yl)-2-[4-(1-methylpyrazol-4-yl)phenyl]ethane-1,2-dione
CID 44191530
N-[(3R)-1-cyclopentylpyrrolidin-3-yl]-N-methyl-4-(pyrazol-1-ylmethyl)benzamide
CID 56658415

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chloropyrazol-1-yl)methyl]phenyl]-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of [4-[(4-chloropyrazol-1-yl)methyl]phenyl]-(4-phenylpiperazin-1-yl)methanone (CID 1223551) is [4-[(4-chloropyrazol-1-yl)methyl]phenyl]-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[(4-chloropyrazol-1-yl)methyl]phenyl]-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[(4-chloropyrazol-1-yl)methyl]phenyl]-(4-phenylpiperazin-1-yl)methanone is O=C(c1ccc(Cn2cc(Cl)cn2)cc1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of [4-[(4-chloropyrazol-1-yl)methyl]phenyl]-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is GIVXLWYCBOZHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O/c22-19-14-23-26(16-19)15-17-6-8-18(9-7-17)21(27)25-12-10-24(11-13-25)20-4-2-1-3-5-20/h1-9,14,16H,10-13,15H2.
What are the key properties of [4-[(4-chloropyrazol-1-yl)methyl]phenyl]-(4-phenylpiperazin-1-yl)methanone?
[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 380.88 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chloropyrazol-1-yl)methyl]phenyl]-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 1223551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).