2-(5-aminotetrazol-1-yl)-N-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide

C13H13N9O — CID 947960

IUPAC2-(5-aminotetrazol-1-yl)-N-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide
SMILESNc1nnnn1CC(=O)NN=Cc1cn[nH]c1-c1ccccc1
InChIInChI=1S/C13H13N9O/c14-13-19-20-21-22(13)8-11(23)17-15-6-10-7-16-18-12(10)9-4-2-1-3-5-9/h1-7H,8H2,(H,16,18)(H,17,23)(H2,14,19,21)
InChIKeyLFYPCUTWXHMLKP-UHFFFAOYSA-N
MW311.31 g/mol
LogP-0.20
Rot. Bonds5

About 2-(5-aminotetrazol-1-yl)-N-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide

2-(5-aminotetrazol-1-yl)-N-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide (PubChem CID 947960) has the molecular formula C13H13N9O and a molecular weight of 311.31 g/mol. Its IUPAC name is 2-(5-aminotetrazol-1-yl)-N-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(5-aminotetrazol-1-yl)-N-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide
PubChem CID947960
Molecular FormulaC13H13N9O
Molecular Weight311.31 g/mol
Exact Mass311.12
IUPAC Name2-(5-aminotetrazol-1-yl)-N-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide
SMILESNc1nnnn1CC(=O)NN=Cc1cn[nH]c1-c1ccccc1
InChIInChI=1S/C13H13N9O/c14-13-19-20-21-22(13)8-11(23)17-15-6-10-7-16-18-12(10)9-4-2-1-3-5-9/h1-7H,8H2,(H,16,18)(H,17,23)(H2,14,19,21)
InChIKeyLFYPCUTWXHMLKP-UHFFFAOYSA-N
XLogP-0.20
TPSA139.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

1-[(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]tetrazol-5-amine
CID 135470951
2-(5-aminotetrazol-1-yl)-N-[(E)-pyridin-3-ylmethylideneamino]acetamide
CID 6884557
N-[2-oxo-2-[(2E)-2-[(5-phenyl-1H-pyrazol-4-yl)methylidene]hydrazinyl]ethyl]benzamide
CID 135425046
N-[(Z)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]benzamide
CID 136900537
2-(5-aminotetrazol-1-yl)-N-[(Z)-(2,3-difluorophenyl)methylideneamino]acetamide
CID 5392623
N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-2-(5-methylpyrazol-1-yl)acetamide
CID 936705
2-(5-aminotetrazol-1-yl)-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 948077
2-chloro-N-[2-oxo-2-[2-[(5-phenyl-1H-pyrazol-4-yl)methylidene]hydrazinyl]ethyl]benzamide
CID 3376746
4-fluoro-N-[2-oxo-2-[(2E)-2-[(5-phenyl-1H-pyrazol-4-yl)methylidene]hydrazinyl]ethyl]benzamide
CID 135517068
2-[(2-phenoxyacetyl)amino]-N-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide
CID 3895912
2-(5-aminotetrazol-1-yl)-N-[(E)-(4-methylphenyl)methylideneamino]acetamide
CID 5334953
2-(5-aminotetrazol-1-yl)-N-[(E)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 6863094

Frequently Asked Questions

What is the IUPAC name of 2-(5-aminotetrazol-1-yl)-N-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide?
The IUPAC name of 2-(5-aminotetrazol-1-yl)-N-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide (CID 947960) is 2-(5-aminotetrazol-1-yl)-N-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(5-aminotetrazol-1-yl)-N-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(5-aminotetrazol-1-yl)-N-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide is Nc1nnnn1CC(=O)NN=Cc1cn[nH]c1-c1ccccc1.
What is the InChIKey of 2-(5-aminotetrazol-1-yl)-N-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide?
The InChIKey is LFYPCUTWXHMLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N9O/c14-13-19-20-21-22(13)8-11(23)17-15-6-10-7-16-18-12(10)9-4-2-1-3-5-9/h1-7H,8H2,(H,16,18)(H,17,23)(H2,14,19,21).
What are the key properties of 2-(5-aminotetrazol-1-yl)-N-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide?
2-(5-aminotetrazol-1-yl)-N-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide has a molecular weight of 311.31 g/mol, XLogP of -0.20, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-aminotetrazol-1-yl)-N-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide is sourced from PubChem (CID 947960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).