N-[(E)-(1-benzylindol-3-yl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide

C21H19N5O — CID 6887954

IUPACN-[(E)-(1-benzylindol-3-yl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N/N=C/c2cn(Cc3ccccc3)c3ccccc23)n[nH]1
InChIInChI=1S/C21H19N5O/c1-15-11-19(24-23-15)21(27)25-22-12-17-14-26(13-16-7-3-2-4-8-16)20-10-6-5-9-18(17)20/h2-12,14H,13H2,1H3,(H,23,24)(H,25,27)/b22-12+
InChIKeyASROJTGNIUTDJD-WSDLNYQXSA-N
MW357.42 g/mol
LogP3.49
Rot. Bonds5

About N-[(E)-(1-benzylindol-3-yl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide

N-[(E)-(1-benzylindol-3-yl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide (PubChem CID 6887954) has the molecular formula C21H19N5O and a molecular weight of 357.42 g/mol. Its IUPAC name is N-[(E)-(1-benzylindol-3-yl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(1-benzylindol-3-yl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
PubChem CID6887954
Molecular FormulaC21H19N5O
Molecular Weight357.42 g/mol
Exact Mass357.16
IUPAC NameN-[(E)-(1-benzylindol-3-yl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N/N=C/c2cn(Cc3ccccc3)c3ccccc23)n[nH]1
InChIInChI=1S/C21H19N5O/c1-15-11-19(24-23-15)21(27)25-22-12-17-14-26(13-16-7-3-2-4-8-16)20-10-6-5-9-18(17)20/h2-12,14H,13H2,1H3,(H,23,24)(H,25,27)/b22-12+
InChIKeyASROJTGNIUTDJD-WSDLNYQXSA-N
XLogP3.49
TPSA75.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 53.49
H-Bond Donors ≤ 52
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'}

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Related Compounds

N-[(Z)-[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]pyridine-2-carboxamide
CID 126004518
4-amino-N-[(1-benzylindol-3-yl)methylideneamino]benzamide
CID 24818537
3-methyl-N-[(Z)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]benzamide
CID 126274795
N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide
CID 45108977
2-chloro-N-[(Z)-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-4-methylbenzamide
CID 126059458
2-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]benzoic acid
CID 6890868
N-[(E)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]-2-methylbenzamide
CID 19060958
N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 133143816
N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2-(4-chloro-3,5-dimethylphenoxy)acetamide
CID 19173360
N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2,2-diphenylacetamide
CID 23476926
N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-cyanoacetamide
CID 5414915
N-[(1-benzylindol-3-yl)methylideneamino]-4-butoxybenzamide
CID 3483141

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(1-benzylindol-3-yl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(E)-(1-benzylindol-3-yl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide (CID 6887954) is N-[(E)-(1-benzylindol-3-yl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(E)-(1-benzylindol-3-yl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(E)-(1-benzylindol-3-yl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide is Cc1cc(C(=O)N/N=C/c2cn(Cc3ccccc3)c3ccccc23)n[nH]1.
What is the InChIKey of N-[(E)-(1-benzylindol-3-yl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
The InChIKey is ASROJTGNIUTDJD-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H19N5O/c1-15-11-19(24-23-15)21(27)25-22-12-17-14-26(13-16-7-3-2-4-8-16)20-10-6-5-9-18(17)20/h2-12,14H,13H2,1H3,(H,23,24)(H,25,27)/b22-12+.
What are the key properties of N-[(E)-(1-benzylindol-3-yl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
N-[(E)-(1-benzylindol-3-yl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide has a molecular weight of 357.42 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(1-benzylindol-3-yl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 6887954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).