[[amino(phenyl)methylidene]amino] 1-methyl-5-pyrrol-1-ylpyrazole-4-carboxylate

C16H15N5O2 — CID 2809035

IUPAC[[amino(phenyl)methylidene]amino] 1-methyl-5-pyrrol-1-ylpyrazole-4-carboxylate
SMILESCn1ncc(C(=O)ON=C(N)c2ccccc2)c1-n1cccc1
InChIInChI=1S/C16H15N5O2/c1-20-15(21-9-5-6-10-21)13(11-18-20)16(22)23-19-14(17)12-7-3-2-4-8-12/h2-11H,1H3,(H2,17,19)
InChIKeyQQIDCEAPUCLHDJ-UHFFFAOYSA-N
MW309.33 g/mol
LogP1.69
Rot. Bonds4

About [[amino(phenyl)methylidene]amino] 1-methyl-5-pyrrol-1-ylpyrazole-4-carboxylate

[[amino(phenyl)methylidene]amino] 1-methyl-5-pyrrol-1-ylpyrazole-4-carboxylate (PubChem CID 2809035) has the molecular formula C16H15N5O2 and a molecular weight of 309.33 g/mol. Its IUPAC name is [[amino(phenyl)methylidene]amino] 1-methyl-5-pyrrol-1-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[[amino(phenyl)methylidene]amino] 1-methyl-5-pyrrol-1-ylpyrazole-4-carboxylate
PubChem CID2809035
Molecular FormulaC16H15N5O2
Molecular Weight309.33 g/mol
Exact Mass309.12
IUPAC Name[[amino(phenyl)methylidene]amino] 1-methyl-5-pyrrol-1-ylpyrazole-4-carboxylate
SMILESCn1ncc(C(=O)ON=C(N)c2ccccc2)c1-n1cccc1
InChIInChI=1S/C16H15N5O2/c1-20-15(21-9-5-6-10-21)13(11-18-20)16(22)23-19-14(17)12-7-3-2-4-8-12/h2-11H,1H3,(H2,17,19)
InChIKeyQQIDCEAPUCLHDJ-UHFFFAOYSA-N
XLogP1.69
TPSA87.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[amino(phenyl)methylidene]amino] 1-methyl-5-pyrrol-1-ylpyrazole-4-carboxylate?
The IUPAC name of [[amino(phenyl)methylidene]amino] 1-methyl-5-pyrrol-1-ylpyrazole-4-carboxylate (CID 2809035) is [[amino(phenyl)methylidene]amino] 1-methyl-5-pyrrol-1-ylpyrazole-4-carboxylate.
What is the SMILES notation for [[amino(phenyl)methylidene]amino] 1-methyl-5-pyrrol-1-ylpyrazole-4-carboxylate?
The canonical SMILES for [[amino(phenyl)methylidene]amino] 1-methyl-5-pyrrol-1-ylpyrazole-4-carboxylate is Cn1ncc(C(=O)ON=C(N)c2ccccc2)c1-n1cccc1.
What is the InChIKey of [[amino(phenyl)methylidene]amino] 1-methyl-5-pyrrol-1-ylpyrazole-4-carboxylate?
The InChIKey is QQIDCEAPUCLHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O2/c1-20-15(21-9-5-6-10-21)13(11-18-20)16(22)23-19-14(17)12-7-3-2-4-8-12/h2-11H,1H3,(H2,17,19).
What are the key properties of [[amino(phenyl)methylidene]amino] 1-methyl-5-pyrrol-1-ylpyrazole-4-carboxylate?
[[amino(phenyl)methylidene]amino] 1-methyl-5-pyrrol-1-ylpyrazole-4-carboxylate has a molecular weight of 309.33 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino(phenyl)methylidene]amino] 1-methyl-5-pyrrol-1-ylpyrazole-4-carboxylate is sourced from PubChem (CID 2809035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).