(4-benzylpiperazin-1-yl)-[1-(4-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]methanone

C26H26ClN5O — CID 3693789

IUPAC(4-benzylpiperazin-1-yl)-[1-(4-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]methanone
SMILESCn1cccc1-c1cc(C(=O)N2CCN(Cc3ccccc3)CC2)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C26H26ClN5O/c1-29-13-5-8-24(29)23-18-25(32(28-23)22-11-9-21(27)10-12-22)26(33)31-16-14-30(15-17-31)19-20-6-3-2-4-7-20/h2-13,18H,14-17,19H2,1H3
InChIKeyDXJYALCZFIMBQF-UHFFFAOYSA-N
MW459.98 g/mol
LogP4.49
Rot. Bonds5

About (4-benzylpiperazin-1-yl)-[1-(4-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]methanone

(4-benzylpiperazin-1-yl)-[1-(4-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]methanone (PubChem CID 3693789) has the molecular formula C26H26ClN5O and a molecular weight of 459.98 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[1-(4-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[1-(4-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]methanone
PubChem CID3693789
Molecular FormulaC26H26ClN5O
Molecular Weight459.98 g/mol
Exact Mass459.18
IUPAC Name(4-benzylpiperazin-1-yl)-[1-(4-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]methanone
SMILESCn1cccc1-c1cc(C(=O)N2CCN(Cc3ccccc3)CC2)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C26H26ClN5O/c1-29-13-5-8-24(29)23-18-25(32(28-23)22-11-9-21(27)10-12-22)26(33)31-16-14-30(15-17-31)19-20-6-3-2-4-7-20/h2-13,18H,14-17,19H2,1H3
InChIKeyDXJYALCZFIMBQF-UHFFFAOYSA-N
XLogP4.49
TPSA46.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.98
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(4-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 3579029
[4-(2-methylphenyl)piperazin-1-yl]-[3-(1-methylpyrrol-2-yl)-1-phenylpyrazol-5-yl]methanone
CID 3510138
N-(1-benzylpiperidin-4-yl)-1-(4-methylphenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide
CID 4240293
(4-ethylpiperazin-4-ium-1-yl)-[1-(4-methylphenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]methanone
CID 7360582
[4-(2-fluorophenyl)piperazin-1-yl]-[1-(4-methylphenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]methanone
CID 4040935
[1-(3-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-morpholin-4-ylmethanone
CID 42758831
[1-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 3965853
(4-benzylpiperazin-1-yl)-[3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazol-5-yl]methanone
CID 42755463
6-(4-benzylpiperazine-1-carbonyl)-2-(4-chlorophenyl)-4-methyl-1,2,4-triazine-3,5-dione
CID 53088627
(4-benzylpiperazin-1-yl)-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone
CID 24540168
[1-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone
CID 7360595
[4-(2-ethoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]methanone
CID 4265060

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[1-(4-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-[1-(4-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]methanone (CID 3693789) is (4-benzylpiperazin-1-yl)-[1-(4-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[1-(4-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[1-(4-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]methanone is Cn1cccc1-c1cc(C(=O)N2CCN(Cc3ccccc3)CC2)n(-c2ccc(Cl)cc2)n1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[1-(4-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]methanone?
The InChIKey is DXJYALCZFIMBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O/c1-29-13-5-8-24(29)23-18-25(32(28-23)22-11-9-21(27)10-12-22)26(33)31-16-14-30(15-17-31)19-20-6-3-2-4-7-20/h2-13,18H,14-17,19H2,1H3.
What are the key properties of (4-benzylpiperazin-1-yl)-[1-(4-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]methanone?
(4-benzylpiperazin-1-yl)-[1-(4-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]methanone has a molecular weight of 459.98 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[1-(4-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]methanone is sourced from PubChem (CID 3693789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).