N-[2-methyl-4-(4-methylpiperazin-4-ium-1-yl)phenyl]-1,3-diphenylpyrazole-4-carboxamide

C28H30N5O+ — CID 2475126

IUPACN-[2-methyl-4-(4-methylpiperazin-4-ium-1-yl)phenyl]-1,3-diphenylpyrazole-4-carboxamide
SMILESCc1cc(N2CC[NH+](C)CC2)ccc1NC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C28H29N5O/c1-21-19-24(32-17-15-31(2)16-18-32)13-14-26(21)29-28(34)25-20-33(23-11-7-4-8-12-23)30-27(25)22-9-5-3-6-10-22/h3-14,19-20H,15-18H2,1-2H3,(H,29,34)/p+1
InChIKeyZTOSOPGLCYNLEQ-UHFFFAOYSA-O
MW452.58 g/mol
LogP3.43
Rot. Bonds5

About N-[2-methyl-4-(4-methylpiperazin-4-ium-1-yl)phenyl]-1,3-diphenylpyrazole-4-carboxamide

N-[2-methyl-4-(4-methylpiperazin-4-ium-1-yl)phenyl]-1,3-diphenylpyrazole-4-carboxamide (PubChem CID 2475126) has the molecular formula C28H30N5O+ and a molecular weight of 452.58 g/mol. Its IUPAC name is N-[2-methyl-4-(4-methylpiperazin-4-ium-1-yl)phenyl]-1,3-diphenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-4-(4-methylpiperazin-4-ium-1-yl)phenyl]-1,3-diphenylpyrazole-4-carboxamide
PubChem CID2475126
Molecular FormulaC28H30N5O+
Molecular Weight452.58 g/mol
Exact Mass452.24
IUPAC NameN-[2-methyl-4-(4-methylpiperazin-4-ium-1-yl)phenyl]-1,3-diphenylpyrazole-4-carboxamide
SMILESCc1cc(N2CC[NH+](C)CC2)ccc1NC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C28H29N5O/c1-21-19-24(32-17-15-31(2)16-18-32)13-14-26(21)29-28(34)25-20-33(23-11-7-4-8-12-23)30-27(25)22-9-5-3-6-10-22/h3-14,19-20H,15-18H2,1-2H3,(H,29,34)/p+1
InChIKeyZTOSOPGLCYNLEQ-UHFFFAOYSA-O
XLogP3.43
TPSA54.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2,5-dimethylphenyl)-1,3-diphenylpyrazole-4-carboxamide
CID 19281305
N-(4-methylpiperazin-4-ium-1-yl)-1,3-diphenylpyrazole-4-carboxamide
CID 9204821
N-(5-fluoro-2-methylphenyl)-1,3-diphenylpyrazole-4-carboxamide
CID 7777734
3-(3-chlorophenyl)-N-(2-methylphenyl)-1-phenylpyrazole-4-carboxamide
CID 154929741
N-(3-acetamido-4-methylphenyl)-1,3-diphenylpyrazole-4-carboxamide
CID 55784527
N-(6-acetyl-1,3-benzodioxol-5-yl)-1,3-diphenylpyrazole-4-carboxamide
CID 18076787
N-(2-morpholin-4-ylphenyl)-1,3-diphenylpyrazole-4-carboxamide
CID 17482398
N-(2,5-dimethylphenyl)-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide
CID 8712640
N-(4-acetamidophenyl)-3-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide
CID 9110013
N-(2-chlorophenyl)-3-(3,4-dimethylphenyl)-1-phenylpyrazole-4-carboxamide
CID 2412473
1,3-diphenyl-N-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 19281225
N-(5-chloro-2,4-dimethoxyphenyl)-1,3-diphenylpyrazole-4-carboxamide
CID 26210602

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-4-(4-methylpiperazin-4-ium-1-yl)phenyl]-1,3-diphenylpyrazole-4-carboxamide?
The IUPAC name of N-[2-methyl-4-(4-methylpiperazin-4-ium-1-yl)phenyl]-1,3-diphenylpyrazole-4-carboxamide (CID 2475126) is N-[2-methyl-4-(4-methylpiperazin-4-ium-1-yl)phenyl]-1,3-diphenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[2-methyl-4-(4-methylpiperazin-4-ium-1-yl)phenyl]-1,3-diphenylpyrazole-4-carboxamide?
The canonical SMILES for N-[2-methyl-4-(4-methylpiperazin-4-ium-1-yl)phenyl]-1,3-diphenylpyrazole-4-carboxamide is Cc1cc(N2CC[NH+](C)CC2)ccc1NC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of N-[2-methyl-4-(4-methylpiperazin-4-ium-1-yl)phenyl]-1,3-diphenylpyrazole-4-carboxamide?
The InChIKey is ZTOSOPGLCYNLEQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H29N5O/c1-21-19-24(32-17-15-31(2)16-18-32)13-14-26(21)29-28(34)25-20-33(23-11-7-4-8-12-23)30-27(25)22-9-5-3-6-10-22/h3-14,19-20H,15-18H2,1-2H3,(H,29,34)/p+1.
What are the key properties of N-[2-methyl-4-(4-methylpiperazin-4-ium-1-yl)phenyl]-1,3-diphenylpyrazole-4-carboxamide?
N-[2-methyl-4-(4-methylpiperazin-4-ium-1-yl)phenyl]-1,3-diphenylpyrazole-4-carboxamide has a molecular weight of 452.58 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-4-(4-methylpiperazin-4-ium-1-yl)phenyl]-1,3-diphenylpyrazole-4-carboxamide is sourced from PubChem (CID 2475126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).