(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]methanone

C22H26N5O2+ — CID 8891327

IUPAC(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]methanone
SMILESO=C(c1cn(Cc2ccccc2)nc1-c1cccnc1)N1CC[NH+](CCO)CC1
InChIInChI=1S/C22H25N5O2/c28-14-13-25-9-11-26(12-10-25)22(29)20-17-27(16-18-5-2-1-3-6-18)24-21(20)19-7-4-8-23-15-19/h1-8,15,17,28H,9-14,16H2/p+1
InChIKeyOMPYURWVUQEIDR-UHFFFAOYSA-O
MW392.48 g/mol
LogP0.33
Rot. Bonds6

About (1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]methanone

(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]methanone (PubChem CID 8891327) has the molecular formula C22H26N5O2+ and a molecular weight of 392.48 g/mol. Its IUPAC name is (1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]methanone.

Molecular Properties

Compound Name(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]methanone
PubChem CID8891327
Molecular FormulaC22H26N5O2+
Molecular Weight392.48 g/mol
Exact Mass392.21
IUPAC Name(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]methanone
SMILESO=C(c1cn(Cc2ccccc2)nc1-c1cccnc1)N1CC[NH+](CCO)CC1
InChIInChI=1S/C22H25N5O2/c28-14-13-25-9-11-26(12-10-25)22(29)20-17-27(16-18-5-2-1-3-6-18)24-21(20)19-7-4-8-23-15-19/h1-8,15,17,28H,9-14,16H2/p+1
InChIKeyOMPYURWVUQEIDR-UHFFFAOYSA-O
XLogP0.33
TPSA75.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 55493749
[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-(4-propylpiperazin-4-ium-1-yl)methanone
CID 8006130
1-[4-(1-benzyl-3-pyridin-3-ylpyrazole-4-carbonyl)piperazin-1-yl]-2-morpholin-4-ylethanone
CID 24675770
1-benzyl-N-cyclopropyl-3-pyridin-3-ylpyrazole-4-carboxamide
CID 9461304
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-(2-hydroxyethyl)prop-2-enamide
CID 78838719
1-benzyl-N-(3-methoxypropyl)-3-pyridin-3-ylpyrazole-4-carboxamide
CID 17435310
[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 31566098
[4-[1-benzyl-3-(4-methylphenyl)pyrazole-4-carbonyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 55849958
2-[4-(1-benzyl-3-phenylpyrazole-4-carbonyl)piperazin-1-yl]propanamide
CID 86953684
1-[4-[1-benzyl-3-(4-methylphenyl)pyrazole-4-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 134061676
[4-(4-chlorophenyl)piperazin-1-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone
CID 60557626
[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]-(1,4-diazepan-1-yl)methanone;hydrochloride
CID 119417240

Frequently Asked Questions

What is the IUPAC name of (1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]methanone?
The IUPAC name of (1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]methanone (CID 8891327) is (1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]methanone.
What is the SMILES notation for (1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]methanone?
The canonical SMILES for (1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]methanone is O=C(c1cn(Cc2ccccc2)nc1-c1cccnc1)N1CC[NH+](CCO)CC1.
What is the InChIKey of (1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]methanone?
The InChIKey is OMPYURWVUQEIDR-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H25N5O2/c28-14-13-25-9-11-26(12-10-25)22(29)20-17-27(16-18-5-2-1-3-6-18)24-21(20)19-7-4-8-23-15-19/h1-8,15,17,28H,9-14,16H2/p+1.
What are the key properties of (1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]methanone?
(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]methanone has a molecular weight of 392.48 g/mol, XLogP of 0.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]methanone is sourced from PubChem (CID 8891327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).