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

C26H23N6O2+ — CID 135841703

IUPAC3-(3,5-dimethyl-2-phenyl-1H-pyrazol-2-ium-4-yl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESCc1[nH][n+](-c2ccccc2)c(C)c1-c1cc(C(=O)N/N=C/c2c(O)ccc3ccccc23)[nH]n1
InChIInChI=1S/C26H22N6O2/c1-16-25(17(2)32(31-16)19-9-4-3-5-10-19)22-14-23(29-28-22)26(34)30-27-15-21-20-11-7-6-8-18(20)12-13-24(21)33/h3-15H,1-2H3,(H3,27,28,29,30,33,34)/p+1
InChIKeyHMIHLFJWLOPRMY-UHFFFAOYSA-O
MW451.51 g/mol
LogP3.92
Rot. Bonds5

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

3-(3,5-dimethyl-2-phenyl-1H-pyrazol-2-ium-4-yl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 135841703) has the molecular formula C26H23N6O2+ and a molecular weight of 451.51 g/mol. Its IUPAC name is 3-(3,5-dimethyl-2-phenyl-1H-pyrazol-2-ium-4-yl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(3,5-dimethyl-2-phenyl-1H-pyrazol-2-ium-4-yl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide
PubChem CID135841703
Molecular FormulaC26H23N6O2+
Molecular Weight451.51 g/mol
Exact Mass451.19
IUPAC Name3-(3,5-dimethyl-2-phenyl-1H-pyrazol-2-ium-4-yl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESCc1[nH][n+](-c2ccccc2)c(C)c1-c1cc(C(=O)N/N=C/c2c(O)ccc3ccccc23)[nH]n1
InChIInChI=1S/C26H22N6O2/c1-16-25(17(2)32(31-16)19-9-4-3-5-10-19)22-14-23(29-28-22)26(34)30-27-15-21-20-11-7-6-8-18(20)12-13-24(21)33/h3-15H,1-2H3,(H3,27,28,29,30,33,34)/p+1
InChIKeyHMIHLFJWLOPRMY-UHFFFAOYSA-O
XLogP3.92
TPSA110.04 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 136700625
N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(2-methoxynaphthalen-1-yl)-1H-pyrazole-5-carboxamide
CID 136861823
N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
CID 135781772
N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(4-propan-2-yloxyphenyl)-1H-pyrazole-5-carboxamide
CID 136890839
N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 1185189
N-[(E)-(3,5-dimethyl-2-phenyl-1H-pyrazol-2-ium-4-yl)methylideneamino]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 135624099
N-[(3,5-dimethyl-2-phenyl-1H-pyrazol-2-ium-4-yl)methylideneamino]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 135398985
3-(2-butoxyphenyl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 136906005
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-[4-(naphthalen-1-ylmethoxy)phenyl]-1H-pyrazole-5-carboxamide
CID 135651360
N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 6890833
3-fluoro-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide
CID 135837487
N-(anthracen-9-ylmethylideneamino)-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 2041756

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-2-phenyl-1H-pyrazol-2-ium-4-yl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of 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) is 3-(3,5-dimethyl-2-phenyl-1H-pyrazol-2-ium-4-yl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(3,5-dimethyl-2-phenyl-1H-pyrazol-2-ium-4-yl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(3,5-dimethyl-2-phenyl-1H-pyrazol-2-ium-4-yl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide is Cc1[nH][n+](-c2ccccc2)c(C)c1-c1cc(C(=O)N/N=C/c2c(O)ccc3ccccc23)[nH]n1.
What is the InChIKey of 3-(3,5-dimethyl-2-phenyl-1H-pyrazol-2-ium-4-yl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide?
The InChIKey is HMIHLFJWLOPRMY-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H22N6O2/c1-16-25(17(2)32(31-16)19-9-4-3-5-10-19)22-14-23(29-28-22)26(34)30-27-15-21-20-11-7-6-8-18(20)12-13-24(21)33/h3-15H,1-2H3,(H3,27,28,29,30,33,34)/p+1.
What are the key properties of 3-(3,5-dimethyl-2-phenyl-1H-pyrazol-2-ium-4-yl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide?
3-(3,5-dimethyl-2-phenyl-1H-pyrazol-2-ium-4-yl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide has a molecular weight of 451.51 g/mol, XLogP of 3.92, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-2-phenyl-1H-pyrazol-2-ium-4-yl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 135841703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).