N-[(3,5-dimethyl-2-phenyl-1H-pyrazol-2-ium-4-yl)methylideneamino]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide

C23H23N6O2+ — CID 135398985

IUPACN-[(3,5-dimethyl-2-phenyl-1H-pyrazol-2-ium-4-yl)methylideneamino]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1ccccc1-c1cc(C(=O)NN=Cc2c(C)[nH][n+](-c3ccccc3)c2C)[nH]n1
InChIInChI=1S/C23H22N6O2/c1-15-19(16(2)29(28-15)17-9-5-4-6-10-17)14-24-27-23(30)21-13-20(25-26-21)18-11-7-8-12-22(18)31-3/h4-14H,1-3H3,(H2,25,26,27,30)/p+1
InChIKeyGBMDBIMRXIHNBF-UHFFFAOYSA-O
MW415.48 g/mol
LogP3.07
Rot. Bonds6

About N-[(3,5-dimethyl-2-phenyl-1H-pyrazol-2-ium-4-yl)methylideneamino]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide

N-[(3,5-dimethyl-2-phenyl-1H-pyrazol-2-ium-4-yl)methylideneamino]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 135398985) has the molecular formula C23H23N6O2+ and a molecular weight of 415.48 g/mol. Its IUPAC name is N-[(3,5-dimethyl-2-phenyl-1H-pyrazol-2-ium-4-yl)methylideneamino]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3,5-dimethyl-2-phenyl-1H-pyrazol-2-ium-4-yl)methylideneamino]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
PubChem CID135398985
Molecular FormulaC23H23N6O2+
Molecular Weight415.48 g/mol
Exact Mass415.19
IUPAC NameN-[(3,5-dimethyl-2-phenyl-1H-pyrazol-2-ium-4-yl)methylideneamino]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1ccccc1-c1cc(C(=O)NN=Cc2c(C)[nH][n+](-c3ccccc3)c2C)[nH]n1
InChIInChI=1S/C23H22N6O2/c1-15-19(16(2)29(28-15)17-9-5-4-6-10-17)14-24-27-23(30)21-13-20(25-26-21)18-11-7-8-12-22(18)31-3/h4-14H,1-3H3,(H2,25,26,27,30)/p+1
InChIKeyGBMDBIMRXIHNBF-UHFFFAOYSA-O
XLogP3.07
TPSA99.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(3,5-dimethyl-2-phenyl-1H-pyrazol-2-ium-4-yl)methylideneamino]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 135624099
N-(benzylideneamino)-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 760975
N-[(Z)-(4-ethylphenyl)methylideneamino]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6256744
3-(3,5-dimethyl-2-phenyl-1H-pyrazol-2-ium-4-yl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 135841703
3-phenyl-N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6891442
N-[(E)-(3,5-dimethyl-2-phenyl-1H-pyrazol-2-ium-4-yl)methylideneamino]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide
CID 135850183
3-(2,5-dimethoxyphenyl)-N-[(2-methoxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 4528877
N-hydroxy-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 71601258
3-(2,5-dimethoxyphenyl)-N-[(3-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 2047421
N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 6890833
3-(2-ethoxyphenyl)-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 4550121
N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-(2-propoxyphenyl)-1H-pyrazole-5-carboxamide
CID 135679725

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-2-phenyl-1H-pyrazol-2-ium-4-yl)methylideneamino]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(3,5-dimethyl-2-phenyl-1H-pyrazol-2-ium-4-yl)methylideneamino]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide (CID 135398985) is N-[(3,5-dimethyl-2-phenyl-1H-pyrazol-2-ium-4-yl)methylideneamino]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(3,5-dimethyl-2-phenyl-1H-pyrazol-2-ium-4-yl)methylideneamino]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(3,5-dimethyl-2-phenyl-1H-pyrazol-2-ium-4-yl)methylideneamino]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide is COc1ccccc1-c1cc(C(=O)NN=Cc2c(C)[nH][n+](-c3ccccc3)c2C)[nH]n1.
What is the InChIKey of N-[(3,5-dimethyl-2-phenyl-1H-pyrazol-2-ium-4-yl)methylideneamino]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is GBMDBIMRXIHNBF-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H22N6O2/c1-15-19(16(2)29(28-15)17-9-5-4-6-10-17)14-24-27-23(30)21-13-20(25-26-21)18-11-7-8-12-22(18)31-3/h4-14H,1-3H3,(H2,25,26,27,30)/p+1.
What are the key properties of N-[(3,5-dimethyl-2-phenyl-1H-pyrazol-2-ium-4-yl)methylideneamino]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide?
N-[(3,5-dimethyl-2-phenyl-1H-pyrazol-2-ium-4-yl)methylideneamino]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 415.48 g/mol, XLogP of 3.07, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-2-phenyl-1H-pyrazol-2-ium-4-yl)methylideneamino]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 135398985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).