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

C22H28N5O+ — CID 7360582

IUPAC(4-ethylpiperazin-4-ium-1-yl)-[1-(4-methylphenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]methanone
SMILESCC[NH+]1CCN(C(=O)c2cc(-c3cccn3C)nn2-c2ccc(C)cc2)CC1
InChIInChI=1S/C22H27N5O/c1-4-25-12-14-26(15-13-25)22(28)21-16-19(20-6-5-11-24(20)3)23-27(21)18-9-7-17(2)8-10-18/h5-11,16H,4,12-15H2,1-3H3/p+1
InChIKeyKIEHWLVWLKFHDG-UHFFFAOYSA-O
MW378.50 g/mol
LogP1.55
Rot. Bonds4

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

(4-ethylpiperazin-4-ium-1-yl)-[1-(4-methylphenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]methanone (PubChem CID 7360582) has the molecular formula C22H28N5O+ and a molecular weight of 378.50 g/mol. Its IUPAC name is (4-ethylpiperazin-4-ium-1-yl)-[1-(4-methylphenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]methanone.

Molecular Properties

Compound Name(4-ethylpiperazin-4-ium-1-yl)-[1-(4-methylphenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]methanone
PubChem CID7360582
Molecular FormulaC22H28N5O+
Molecular Weight378.50 g/mol
Exact Mass378.23
IUPAC Name(4-ethylpiperazin-4-ium-1-yl)-[1-(4-methylphenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]methanone
SMILESCC[NH+]1CCN(C(=O)c2cc(-c3cccn3C)nn2-c2ccc(C)cc2)CC1
InChIInChI=1S/C22H27N5O/c1-4-25-12-14-26(15-13-25)22(28)21-16-19(20-6-5-11-24(20)3)23-27(21)18-9-7-17(2)8-10-18/h5-11,16H,4,12-15H2,1-3H3/p+1
InChIKeyKIEHWLVWLKFHDG-UHFFFAOYSA-O
XLogP1.55
TPSA47.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-ethylpiperazin-4-ium-1-yl)-[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]methanone
CID 7249121
[1-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone
CID 7360595
[4-(2-fluorophenyl)piperazin-1-yl]-[1-(4-methylphenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]methanone
CID 4040935
[4-(2-ethoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]methanone
CID 4265060
(4-benzylpiperazin-1-yl)-[1-(4-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]methanone
CID 3693789
[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]-piperidin-1-ylmethanone
CID 811995
[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-ethylpiperazin-4-ium-1-yl)-[3-(3-methoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl]methanone
CID 7218409
[1-(3-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-morpholin-4-ylmethanone
CID 42758831
[1-(4-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 3579029
[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone
CID 7249326

Frequently Asked Questions

What is the IUPAC name of (4-ethylpiperazin-4-ium-1-yl)-[1-(4-methylphenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]methanone?
The IUPAC name of (4-ethylpiperazin-4-ium-1-yl)-[1-(4-methylphenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]methanone (CID 7360582) is (4-ethylpiperazin-4-ium-1-yl)-[1-(4-methylphenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]methanone.
What is the SMILES notation for (4-ethylpiperazin-4-ium-1-yl)-[1-(4-methylphenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]methanone?
The canonical SMILES for (4-ethylpiperazin-4-ium-1-yl)-[1-(4-methylphenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]methanone is CC[NH+]1CCN(C(=O)c2cc(-c3cccn3C)nn2-c2ccc(C)cc2)CC1.
What is the InChIKey of (4-ethylpiperazin-4-ium-1-yl)-[1-(4-methylphenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]methanone?
The InChIKey is KIEHWLVWLKFHDG-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27N5O/c1-4-25-12-14-26(15-13-25)22(28)21-16-19(20-6-5-11-24(20)3)23-27(21)18-9-7-17(2)8-10-18/h5-11,16H,4,12-15H2,1-3H3/p+1.
What are the key properties of (4-ethylpiperazin-4-ium-1-yl)-[1-(4-methylphenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]methanone?
(4-ethylpiperazin-4-ium-1-yl)-[1-(4-methylphenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]methanone has a molecular weight of 378.50 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylpiperazin-4-ium-1-yl)-[1-(4-methylphenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]methanone is sourced from PubChem (CID 7360582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).