3-[(4-benzylpiperazin-1-yl)methyl]-1-(4-chlorophenyl)-4-phenylpyrazol-5-amine

C27H28ClN5 — CID 2420381

IUPAC3-[(4-benzylpiperazin-1-yl)methyl]-1-(4-chlorophenyl)-4-phenylpyrazol-5-amine
SMILESNc1c(-c2ccccc2)c(CN2CCN(Cc3ccccc3)CC2)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C27H28ClN5/c28-23-11-13-24(14-12-23)33-27(29)26(22-9-5-2-6-10-22)25(30-33)20-32-17-15-31(16-18-32)19-21-7-3-1-4-8-21/h1-14H,15-20,29H2
InChIKeyZLXOOKWHVYPQQO-UHFFFAOYSA-N
MW458.01 g/mol
LogP5.09
Rot. Bonds6

About 3-[(4-benzylpiperazin-1-yl)methyl]-1-(4-chlorophenyl)-4-phenylpyrazol-5-amine

3-[(4-benzylpiperazin-1-yl)methyl]-1-(4-chlorophenyl)-4-phenylpyrazol-5-amine (PubChem CID 2420381) has the molecular formula C27H28ClN5 and a molecular weight of 458.01 g/mol. Its IUPAC name is 3-[(4-benzylpiperazin-1-yl)methyl]-1-(4-chlorophenyl)-4-phenylpyrazol-5-amine.

Molecular Properties

Compound Name3-[(4-benzylpiperazin-1-yl)methyl]-1-(4-chlorophenyl)-4-phenylpyrazol-5-amine
PubChem CID2420381
Molecular FormulaC27H28ClN5
Molecular Weight458.01 g/mol
Exact Mass457.20
IUPAC Name3-[(4-benzylpiperazin-1-yl)methyl]-1-(4-chlorophenyl)-4-phenylpyrazol-5-amine
SMILESNc1c(-c2ccccc2)c(CN2CCN(Cc3ccccc3)CC2)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C27H28ClN5/c28-23-11-13-24(14-12-23)33-27(29)26(22-9-5-2-6-10-22)25(30-33)20-32-17-15-31(16-18-32)19-21-7-3-1-4-8-21/h1-14H,15-20,29H2
InChIKeyZLXOOKWHVYPQQO-UHFFFAOYSA-N
XLogP5.09
TPSA50.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.01
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-benzylpiperazin-1-yl)methyl]-1,4-diphenylpyrazol-5-amine
CID 4850909
3-[(4-benzylpiperazin-1-yl)methyl]-1-(4-methylphenyl)-4-phenylpyrazol-5-amine
CID 4850904
4-[5-amino-3-(morpholin-4-ylmethyl)-4-phenylpyrazol-1-yl]benzoic acid
CID 2336523
1-(4-chlorophenyl)-4-phenyl-3-(trifluoromethyl)pyrazol-5-amine
CID 71384169
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
4-[5-amino-4-(4-chlorophenyl)-3-methylpyrazol-1-yl]benzoic acid
CID 25219429
(4-benzylpiperazin-1-yl)-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone
CID 24540168
6-(4-benzylpiperazin-1-yl)-4-(4-fluorophenyl)-2-phenylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42667834
2-(4-chlorophenyl)-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42807948
ethyl 2-[(4-benzyl-1,4-diazepan-1-yl)methyl]-6-chloro-4-phenylquinoline-3-carboxylate
CID 162643650
6-(4-benzylpiperazine-1-carbonyl)-2-(4-chlorophenyl)-4-methyl-1,2,4-triazine-3,5-dione
CID 53088627
2-[(4-benzylpiperazin-1-yl)methyl]-4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 2454453

Frequently Asked Questions

What is the IUPAC name of 3-[(4-benzylpiperazin-1-yl)methyl]-1-(4-chlorophenyl)-4-phenylpyrazol-5-amine?
The IUPAC name of 3-[(4-benzylpiperazin-1-yl)methyl]-1-(4-chlorophenyl)-4-phenylpyrazol-5-amine (CID 2420381) is 3-[(4-benzylpiperazin-1-yl)methyl]-1-(4-chlorophenyl)-4-phenylpyrazol-5-amine.
What is the SMILES notation for 3-[(4-benzylpiperazin-1-yl)methyl]-1-(4-chlorophenyl)-4-phenylpyrazol-5-amine?
The canonical SMILES for 3-[(4-benzylpiperazin-1-yl)methyl]-1-(4-chlorophenyl)-4-phenylpyrazol-5-amine is Nc1c(-c2ccccc2)c(CN2CCN(Cc3ccccc3)CC2)nn1-c1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-benzylpiperazin-1-yl)methyl]-1-(4-chlorophenyl)-4-phenylpyrazol-5-amine?
The InChIKey is ZLXOOKWHVYPQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5/c28-23-11-13-24(14-12-23)33-27(29)26(22-9-5-2-6-10-22)25(30-33)20-32-17-15-31(16-18-32)19-21-7-3-1-4-8-21/h1-14H,15-20,29H2.
What are the key properties of 3-[(4-benzylpiperazin-1-yl)methyl]-1-(4-chlorophenyl)-4-phenylpyrazol-5-amine?
3-[(4-benzylpiperazin-1-yl)methyl]-1-(4-chlorophenyl)-4-phenylpyrazol-5-amine has a molecular weight of 458.01 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-benzylpiperazin-1-yl)methyl]-1-(4-chlorophenyl)-4-phenylpyrazol-5-amine is sourced from PubChem (CID 2420381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).