[3-chloro-4-[4-[3-(2-methoxyphenyl)-5-methyl-1H-pyrazole-4-carbonyl]piperazin-1-yl]phenyl]-methyl-oxoazanium

C23H25ClN5O3+ — CID 88949946

IUPAC[3-chloro-4-[4-[3-(2-methoxyphenyl)-5-methyl-1H-pyrazole-4-carbonyl]piperazin-1-yl]phenyl]-methyl-oxoazanium
SMILESCOc1ccccc1-c1n[nH]c(C)c1C(=O)N1CCN(c2ccc([N+](C)=O)cc2Cl)CC1
InChIInChI=1S/C23H24ClN5O3/c1-15-21(22(26-25-15)17-6-4-5-7-20(17)32-3)23(30)29-12-10-28(11-13-29)19-9-8-16(27(2)31)14-18(19)24/h4-9,14H,10-13H2,1-3H3/p+1
InChIKeySBAWGBLABLHVEQ-UHFFFAOYSA-O
MW454.94 g/mol
LogP4.05
Rot. Bonds5

About [3-chloro-4-[4-[3-(2-methoxyphenyl)-5-methyl-1H-pyrazole-4-carbonyl]piperazin-1-yl]phenyl]-methyl-oxoazanium

[3-chloro-4-[4-[3-(2-methoxyphenyl)-5-methyl-1H-pyrazole-4-carbonyl]piperazin-1-yl]phenyl]-methyl-oxoazanium (PubChem CID 88949946) has the molecular formula C23H25ClN5O3+ and a molecular weight of 454.94 g/mol. Its IUPAC name is [3-chloro-4-[4-[3-(2-methoxyphenyl)-5-methyl-1H-pyrazole-4-carbonyl]piperazin-1-yl]phenyl]-methyl-oxoazanium.

Molecular Properties

Compound Name[3-chloro-4-[4-[3-(2-methoxyphenyl)-5-methyl-1H-pyrazole-4-carbonyl]piperazin-1-yl]phenyl]-methyl-oxoazanium
PubChem CID88949946
Molecular FormulaC23H25ClN5O3+
Molecular Weight454.94 g/mol
Exact Mass454.16
IUPAC Name[3-chloro-4-[4-[3-(2-methoxyphenyl)-5-methyl-1H-pyrazole-4-carbonyl]piperazin-1-yl]phenyl]-methyl-oxoazanium
SMILESCOc1ccccc1-c1n[nH]c(C)c1C(=O)N1CCN(c2ccc([N+](C)=O)cc2Cl)CC1
InChIInChI=1S/C23H24ClN5O3/c1-15-21(22(26-25-15)17-6-4-5-7-20(17)32-3)23(30)29-12-10-28(11-13-29)19-9-8-16(27(2)31)14-18(19)24/h4-9,14H,10-13H2,1-3H3/p+1
InChIKeySBAWGBLABLHVEQ-UHFFFAOYSA-O
XLogP4.05
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.94
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)triazol-4-yl]methanone
CID 70688069
4-amino-2-[4-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-5-nitrobenzonitrile
CID 66691867
[4-(5-amino-4-chloro-2-isocyanophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone
CID 88917690
[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 113076851
[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone
CID 66835598
[2-(4-chlorophenyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 46170557
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 2880547
[4-(5-amino-4-chloro-2-isocyanophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone;2-chloro-4-isocyano-5-piperazin-1-ylaniline;3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxylic acid
CID 158706809
(2,6-dimethoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3777352
(2,6-dimethoxyphenyl)-[4-(2,5-dimethoxyphenyl)piperazin-1-yl]methanone
CID 113077809
N-[4-chloro-5-[4-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrophenyl]-4-(dimethylamino)-3-fluorobenzamide
CID 66692353
(3,5-dichloro-4-methoxyphenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 9034132

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[4-[3-(2-methoxyphenyl)-5-methyl-1H-pyrazole-4-carbonyl]piperazin-1-yl]phenyl]-methyl-oxoazanium?
The IUPAC name of [3-chloro-4-[4-[3-(2-methoxyphenyl)-5-methyl-1H-pyrazole-4-carbonyl]piperazin-1-yl]phenyl]-methyl-oxoazanium (CID 88949946) is [3-chloro-4-[4-[3-(2-methoxyphenyl)-5-methyl-1H-pyrazole-4-carbonyl]piperazin-1-yl]phenyl]-methyl-oxoazanium.
What is the SMILES notation for [3-chloro-4-[4-[3-(2-methoxyphenyl)-5-methyl-1H-pyrazole-4-carbonyl]piperazin-1-yl]phenyl]-methyl-oxoazanium?
The canonical SMILES for [3-chloro-4-[4-[3-(2-methoxyphenyl)-5-methyl-1H-pyrazole-4-carbonyl]piperazin-1-yl]phenyl]-methyl-oxoazanium is COc1ccccc1-c1n[nH]c(C)c1C(=O)N1CCN(c2ccc([N+](C)=O)cc2Cl)CC1.
What is the InChIKey of [3-chloro-4-[4-[3-(2-methoxyphenyl)-5-methyl-1H-pyrazole-4-carbonyl]piperazin-1-yl]phenyl]-methyl-oxoazanium?
The InChIKey is SBAWGBLABLHVEQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H24ClN5O3/c1-15-21(22(26-25-15)17-6-4-5-7-20(17)32-3)23(30)29-12-10-28(11-13-29)19-9-8-16(27(2)31)14-18(19)24/h4-9,14H,10-13H2,1-3H3/p+1.
What are the key properties of [3-chloro-4-[4-[3-(2-methoxyphenyl)-5-methyl-1H-pyrazole-4-carbonyl]piperazin-1-yl]phenyl]-methyl-oxoazanium?
[3-chloro-4-[4-[3-(2-methoxyphenyl)-5-methyl-1H-pyrazole-4-carbonyl]piperazin-1-yl]phenyl]-methyl-oxoazanium has a molecular weight of 454.94 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[4-[3-(2-methoxyphenyl)-5-methyl-1H-pyrazole-4-carbonyl]piperazin-1-yl]phenyl]-methyl-oxoazanium is sourced from PubChem (CID 88949946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).