N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide

C17H16N4O2 — CID 5344275

IUPACN-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
SMILESCOc1ccc2ccccc2c1/C=N/NC(=O)c1cc(C)[nH]n1
InChIInChI=1S/C17H16N4O2/c1-11-9-15(20-19-11)17(22)21-18-10-14-13-6-4-3-5-12(13)7-8-16(14)23-2/h3-10H,1-2H3,(H,19,20)(H,21,22)/b18-10+
InChIKeyQRPUADPYCKFHKG-VCHYOVAHSA-N
MW308.34 g/mol
LogP2.64
Rot. Bonds4

About N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide

N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide (PubChem CID 5344275) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
PubChem CID5344275
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC NameN-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
SMILESCOc1ccc2ccccc2c1/C=N/NC(=O)c1cc(C)[nH]n1
InChIInChI=1S/C17H16N4O2/c1-11-9-15(20-19-11)17(22)21-18-10-14-13-6-4-3-5-12(13)7-8-16(14)23-2/h3-10H,1-2H3,(H,19,20)(H,21,22)/b18-10+
InChIKeyQRPUADPYCKFHKG-VCHYOVAHSA-N
XLogP2.64
TPSA79.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.64
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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide (CID 5344275) is N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide is COc1ccc2ccccc2c1/C=N/NC(=O)c1cc(C)[nH]n1.
What is the InChIKey of N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
The InChIKey is QRPUADPYCKFHKG-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-11-9-15(20-19-11)17(22)21-18-10-14-13-6-4-3-5-12(13)7-8-16(14)23-2/h3-10H,1-2H3,(H,19,20)(H,21,22)/b18-10+.
What are the key properties of N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide has a molecular weight of 308.34 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 5344275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).