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

C21H25ClN5O+ — CID 7360595

IUPAC[1-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone
SMILESCC[NH+]1CCN(C(=O)c2cc(-c3cccn3C)nn2-c2ccccc2Cl)CC1
InChIInChI=1S/C21H24ClN5O/c1-3-25-11-13-26(14-12-25)21(28)20-15-17(19-9-6-10-24(19)2)23-27(20)18-8-5-4-7-16(18)22/h4-10,15H,3,11-14H2,1-2H3/p+1
InChIKeyFZTGVADVXHYMRX-UHFFFAOYSA-O
MW398.92 g/mol
LogP1.89
Rot. Bonds4

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

[1-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone (PubChem CID 7360595) has the molecular formula C21H25ClN5O+ and a molecular weight of 398.92 g/mol. Its IUPAC name is [1-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone.

Molecular Properties

Compound Name[1-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone
PubChem CID7360595
Molecular FormulaC21H25ClN5O+
Molecular Weight398.92 g/mol
Exact Mass398.17
IUPAC Name[1-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone
SMILESCC[NH+]1CCN(C(=O)c2cc(-c3cccn3C)nn2-c2ccccc2Cl)CC1
InChIInChI=1S/C21H24ClN5O/c1-3-25-11-13-26(14-12-25)21(28)20-15-17(19-9-6-10-24(19)2)23-27(20)18-8-5-4-7-16(18)22/h4-10,15H,3,11-14H2,1-2H3/p+1
InChIKeyFZTGVADVXHYMRX-UHFFFAOYSA-O
XLogP1.89
TPSA47.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.92
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone
CID 7249326
[1-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 3965853
(4-ethylpiperazin-4-ium-1-yl)-[1-(4-methylphenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]methanone
CID 7360582
[1-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 3954980
N-[(2R)-butan-2-yl]-1-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide
CID 7249045
1-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)-N-(2-piperidin-1-ylethyl)pyrazole-5-carboxamide
CID 42758968
(4-benzylpiperazin-1-yl)-[1-(4-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]methanone
CID 3693789
[4-(2-methylphenyl)piperazin-1-yl]-[3-(1-methylpyrrol-2-yl)-1-phenylpyrazol-5-yl]methanone
CID 3510138
ethyl 4-[1-(2,5-dimethylphenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carbonyl]piperazine-1-carboxylate
CID 3904099
[4-(2-fluorophenyl)piperazin-1-yl]-[1-(4-methylphenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]methanone
CID 4040935
[1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3640244
[1-(3-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-morpholin-4-ylmethanone
CID 42758831

Frequently Asked Questions

What is the IUPAC name of [1-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone?
The IUPAC name of [1-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone (CID 7360595) is [1-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone.
What is the SMILES notation for [1-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone?
The canonical SMILES for [1-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone is CC[NH+]1CCN(C(=O)c2cc(-c3cccn3C)nn2-c2ccccc2Cl)CC1.
What is the InChIKey of [1-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone?
The InChIKey is FZTGVADVXHYMRX-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24ClN5O/c1-3-25-11-13-26(14-12-25)21(28)20-15-17(19-9-6-10-24(19)2)23-27(20)18-8-5-4-7-16(18)22/h4-10,15H,3,11-14H2,1-2H3/p+1.
What are the key properties of [1-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone?
[1-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone has a molecular weight of 398.92 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone is sourced from PubChem (CID 7360595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).