N-(3-chlorophenyl)-4-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1-methylpyrazole-5-carboxamide

C22H17ClN4O2 — CID 1048781

IUPACN-(3-chlorophenyl)-4-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(/N=C/c2c(O)ccc3ccccc23)c1C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C22H17ClN4O2/c1-27-21(22(29)26-16-7-4-6-15(23)11-16)19(13-25-27)24-12-18-17-8-3-2-5-14(17)9-10-20(18)28/h2-13,28H,1H3,(H,26,29)/b24-12+
InChIKeyTXOZHPIBSHQBCN-WYMPLXKRSA-N
MW404.86 g/mol
LogP4.94
Rot. Bonds4

About N-(3-chlorophenyl)-4-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1-methylpyrazole-5-carboxamide

N-(3-chlorophenyl)-4-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1-methylpyrazole-5-carboxamide (PubChem CID 1048781) has the molecular formula C22H17ClN4O2 and a molecular weight of 404.86 g/mol. Its IUPAC name is N-(3-chlorophenyl)-4-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-4-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1-methylpyrazole-5-carboxamide
PubChem CID1048781
Molecular FormulaC22H17ClN4O2
Molecular Weight404.86 g/mol
Exact Mass404.10
IUPAC NameN-(3-chlorophenyl)-4-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(/N=C/c2c(O)ccc3ccccc23)c1C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C22H17ClN4O2/c1-27-21(22(29)26-16-7-4-6-15(23)11-16)19(13-25-27)24-12-18-17-8-3-2-5-14(17)9-10-20(18)28/h2-13,28H,1H3,(H,26,29)/b24-12+
InChIKeyTXOZHPIBSHQBCN-WYMPLXKRSA-N
XLogP4.94
TPSA79.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.86
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-4-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-4-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1-methylpyrazole-5-carboxamide (CID 1048781) is N-(3-chlorophenyl)-4-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-4-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-4-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1-methylpyrazole-5-carboxamide is Cn1ncc(/N=C/c2c(O)ccc3ccccc23)c1C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of N-(3-chlorophenyl)-4-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1-methylpyrazole-5-carboxamide?
The InChIKey is TXOZHPIBSHQBCN-WYMPLXKRSA-N. The full InChI is InChI=1S/C22H17ClN4O2/c1-27-21(22(29)26-16-7-4-6-15(23)11-16)19(13-25-27)24-12-18-17-8-3-2-5-14(17)9-10-20(18)28/h2-13,28H,1H3,(H,26,29)/b24-12+.
What are the key properties of N-(3-chlorophenyl)-4-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1-methylpyrazole-5-carboxamide?
N-(3-chlorophenyl)-4-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1-methylpyrazole-5-carboxamide has a molecular weight of 404.86 g/mol, XLogP of 4.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-4-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 1048781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).