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

C20H25N6O+ — CID 135850183

IUPACN-[(E)-(3,5-dimethyl-2-phenyl-1H-pyrazol-2-ium-4-yl)methylideneamino]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide
SMILESCc1n[nH]c(C)c1CCC(=O)N/N=C/c1c(C)[nH][n+](-c2ccccc2)c1C
InChIInChI=1S/C20H24N6O/c1-13-18(14(2)23-22-13)10-11-20(27)24-21-12-19-15(3)25-26(16(19)4)17-8-6-5-7-9-17/h5-9,12H,10-11H2,1-4H3,(H2,22,23,24,27)/p+1/b21-12+
InChIKeyYHFNQCBIAWFYAY-CIAFOILYSA-O
MW365.46 g/mol
LogP2.33
Rot. Bonds6

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

N-[(E)-(3,5-dimethyl-2-phenyl-1H-pyrazol-2-ium-4-yl)methylideneamino]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide (PubChem CID 135850183) has the molecular formula C20H25N6O+ and a molecular weight of 365.46 g/mol. Its IUPAC name is N-[(E)-(3,5-dimethyl-2-phenyl-1H-pyrazol-2-ium-4-yl)methylideneamino]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide.

Molecular Properties

Compound NameN-[(E)-(3,5-dimethyl-2-phenyl-1H-pyrazol-2-ium-4-yl)methylideneamino]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide
PubChem CID135850183
Molecular FormulaC20H25N6O+
Molecular Weight365.46 g/mol
Exact Mass365.21
IUPAC NameN-[(E)-(3,5-dimethyl-2-phenyl-1H-pyrazol-2-ium-4-yl)methylideneamino]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide
SMILESCc1n[nH]c(C)c1CCC(=O)N/N=C/c1c(C)[nH][n+](-c2ccccc2)c1C
InChIInChI=1S/C20H24N6O/c1-13-18(14(2)23-22-13)10-11-20(27)24-21-12-19-15(3)25-26(16(19)4)17-8-6-5-7-9-17/h5-9,12H,10-11H2,1-4H3,(H2,22,23,24,27)/p+1/b21-12+
InChIKeyYHFNQCBIAWFYAY-CIAFOILYSA-O
XLogP2.33
TPSA89.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(4-methylsulfanylphenyl)methylideneamino]propanamide
CID 3356012
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-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 940267
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide
CID 5392869
3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]propanamide
CID 135641898
3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]propanamide
CID 847669
3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(Z)-1-(4-methylphenyl)ethylideneamino]propanamide
CID 5392898
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-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2-ethoxyphenyl)propanamide
CID 110685624
N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-phenylpropanamide
CID 135420145
N-butyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide
CID 110685526

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,5-dimethyl-2-phenyl-1H-pyrazol-2-ium-4-yl)methylideneamino]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide?
The IUPAC name of 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) is N-[(E)-(3,5-dimethyl-2-phenyl-1H-pyrazol-2-ium-4-yl)methylideneamino]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide.
What is the SMILES notation for N-[(E)-(3,5-dimethyl-2-phenyl-1H-pyrazol-2-ium-4-yl)methylideneamino]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide?
The canonical SMILES for N-[(E)-(3,5-dimethyl-2-phenyl-1H-pyrazol-2-ium-4-yl)methylideneamino]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide is Cc1n[nH]c(C)c1CCC(=O)N/N=C/c1c(C)[nH][n+](-c2ccccc2)c1C.
What is the InChIKey of N-[(E)-(3,5-dimethyl-2-phenyl-1H-pyrazol-2-ium-4-yl)methylideneamino]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide?
The InChIKey is YHFNQCBIAWFYAY-CIAFOILYSA-O. The full InChI is InChI=1S/C20H24N6O/c1-13-18(14(2)23-22-13)10-11-20(27)24-21-12-19-15(3)25-26(16(19)4)17-8-6-5-7-9-17/h5-9,12H,10-11H2,1-4H3,(H2,22,23,24,27)/p+1/b21-12+.
What are the key properties of N-[(E)-(3,5-dimethyl-2-phenyl-1H-pyrazol-2-ium-4-yl)methylideneamino]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide?
N-[(E)-(3,5-dimethyl-2-phenyl-1H-pyrazol-2-ium-4-yl)methylideneamino]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide has a molecular weight of 365.46 g/mol, XLogP of 2.33, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,5-dimethyl-2-phenyl-1H-pyrazol-2-ium-4-yl)methylideneamino]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide is sourced from PubChem (CID 135850183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).