N-(diaminomethylidene)-5-(1-methylpyrazol-4-yl)naphthalene-2-carboxamide

C16H15N5O — CID 12004418

IUPACN-(diaminomethylidene)-5-(1-methylpyrazol-4-yl)naphthalene-2-carboxamide
SMILESCn1cc(-c2cccc3cc(C(=O)N=C(N)N)ccc23)cn1
InChIInChI=1S/C16H15N5O/c1-21-9-12(8-19-21)13-4-2-3-10-7-11(5-6-14(10)13)15(22)20-16(17)18/h2-9H,1H3,(H4,17,18,20,22)
InChIKeyWVROWPPEIMRGAB-UHFFFAOYSA-N
MW293.33 g/mol
LogP1.65
Rot. Bonds2

About N-(diaminomethylidene)-5-(1-methylpyrazol-4-yl)naphthalene-2-carboxamide

N-(diaminomethylidene)-5-(1-methylpyrazol-4-yl)naphthalene-2-carboxamide (PubChem CID 12004418) has the molecular formula C16H15N5O and a molecular weight of 293.33 g/mol. Its IUPAC name is N-(diaminomethylidene)-5-(1-methylpyrazol-4-yl)naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-5-(1-methylpyrazol-4-yl)naphthalene-2-carboxamide
PubChem CID12004418
Molecular FormulaC16H15N5O
Molecular Weight293.33 g/mol
Exact Mass293.13
IUPAC NameN-(diaminomethylidene)-5-(1-methylpyrazol-4-yl)naphthalene-2-carboxamide
SMILESCn1cc(-c2cccc3cc(C(=O)N=C(N)N)ccc23)cn1
InChIInChI=1S/C16H15N5O/c1-21-9-12(8-19-21)13-4-2-3-10-7-11(5-6-14(10)13)15(22)20-16(17)18/h2-9H,1H3,(H4,17,18,20,22)
InChIKeyWVROWPPEIMRGAB-UHFFFAOYSA-N
XLogP1.65
TPSA99.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-5-(1-methylpyrazol-4-yl)naphthalene-2-carboxamide?
The IUPAC name of N-(diaminomethylidene)-5-(1-methylpyrazol-4-yl)naphthalene-2-carboxamide (CID 12004418) is N-(diaminomethylidene)-5-(1-methylpyrazol-4-yl)naphthalene-2-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-5-(1-methylpyrazol-4-yl)naphthalene-2-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-5-(1-methylpyrazol-4-yl)naphthalene-2-carboxamide is Cn1cc(-c2cccc3cc(C(=O)N=C(N)N)ccc23)cn1.
What is the InChIKey of N-(diaminomethylidene)-5-(1-methylpyrazol-4-yl)naphthalene-2-carboxamide?
The InChIKey is WVROWPPEIMRGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O/c1-21-9-12(8-19-21)13-4-2-3-10-7-11(5-6-14(10)13)15(22)20-16(17)18/h2-9H,1H3,(H4,17,18,20,22).
What are the key properties of N-(diaminomethylidene)-5-(1-methylpyrazol-4-yl)naphthalene-2-carboxamide?
N-(diaminomethylidene)-5-(1-methylpyrazol-4-yl)naphthalene-2-carboxamide has a molecular weight of 293.33 g/mol, XLogP of 1.65, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-5-(1-methylpyrazol-4-yl)naphthalene-2-carboxamide is sourced from PubChem (CID 12004418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).