N-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide

C13H13ClN4O3 — CID 876788

IUPACN-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
SMILESCOc1cc(Cl)cc(C=NNC(=O)c2cc(C)[nH]n2)c1O
InChIInChI=1S/C13H13ClN4O3/c1-7-3-10(17-16-7)13(20)18-15-6-8-4-9(14)5-11(21-2)12(8)19/h3-6,19H,1-2H3,(H,16,17)(H,18,20)
InChIKeyPHIMOSLJQRDRRK-UHFFFAOYSA-N
MW308.73 g/mol
LogP1.85
Rot. Bonds4

About N-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide

N-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide (PubChem CID 876788) has the molecular formula C13H13ClN4O3 and a molecular weight of 308.73 g/mol. Its IUPAC name is N-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
PubChem CID876788
Molecular FormulaC13H13ClN4O3
Molecular Weight308.73 g/mol
Exact Mass308.07
IUPAC NameN-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
SMILESCOc1cc(Cl)cc(C=NNC(=O)c2cc(C)[nH]n2)c1O
InChIInChI=1S/C13H13ClN4O3/c1-7-3-10(17-16-7)13(20)18-15-6-8-4-9(14)5-11(21-2)12(8)19/h3-6,19H,1-2H3,(H,16,17)(H,18,20)
InChIKeyPHIMOSLJQRDRRK-UHFFFAOYSA-N
XLogP1.85
TPSA99.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide;hydrochloride
CID 163326149
N-[(Z)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
CID 136890927
N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
CID 5402501
N-[(E)-(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 135446787
N-[(Z)-(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 136661357
N-[(Z)-(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-6-methylpyridine-3-carboxamide
CID 135643439
N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
CID 135536280
5-bromo-N-[(Z)-(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 136792612
N-[(Z)-(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-iodobenzamide
CID 135533719
N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
CID 136728469
N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
CID 135644192
N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 136750123

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide (CID 876788) is N-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide is COc1cc(Cl)cc(C=NNC(=O)c2cc(C)[nH]n2)c1O.
What is the InChIKey of N-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
The InChIKey is PHIMOSLJQRDRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O3/c1-7-3-10(17-16-7)13(20)18-15-6-8-4-9(14)5-11(21-2)12(8)19/h3-6,19H,1-2H3,(H,16,17)(H,18,20).
What are the key properties of N-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
N-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide has a molecular weight of 308.73 g/mol, XLogP of 1.85, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 876788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).