5-[(2-chlorophenyl)methyl]-3-[(5-hydroxy-2-nitrophenyl)methylideneamino]-1H-pyrazole-4-carboxamide

C18H14ClN5O4 — CID 161280008

IUPAC5-[(2-chlorophenyl)methyl]-3-[(5-hydroxy-2-nitrophenyl)methylideneamino]-1H-pyrazole-4-carboxamide
SMILESNC(=O)c1c(/N=C/c2cc(O)ccc2[N+](=O)[O-])n[nH]c1Cc1ccccc1Cl
InChIInChI=1S/C18H14ClN5O4/c19-13-4-2-1-3-10(13)8-14-16(17(20)26)18(23-22-14)21-9-11-7-12(25)5-6-15(11)24(27)28/h1-7,9,25H,8H2,(H2,20,26)(H,22,23)/b21-9+
InChIKeyHXVFAZAFKLRKDR-ZVBGSRNCSA-N
MW399.79 g/mol
LogP3.12
Rot. Bonds6

About 5-[(2-chlorophenyl)methyl]-3-[(5-hydroxy-2-nitrophenyl)methylideneamino]-1H-pyrazole-4-carboxamide

5-[(2-chlorophenyl)methyl]-3-[(5-hydroxy-2-nitrophenyl)methylideneamino]-1H-pyrazole-4-carboxamide (PubChem CID 161280008) has the molecular formula C18H14ClN5O4 and a molecular weight of 399.79 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)methyl]-3-[(5-hydroxy-2-nitrophenyl)methylideneamino]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[(2-chlorophenyl)methyl]-3-[(5-hydroxy-2-nitrophenyl)methylideneamino]-1H-pyrazole-4-carboxamide
PubChem CID161280008
Molecular FormulaC18H14ClN5O4
Molecular Weight399.79 g/mol
Exact Mass399.07
IUPAC Name5-[(2-chlorophenyl)methyl]-3-[(5-hydroxy-2-nitrophenyl)methylideneamino]-1H-pyrazole-4-carboxamide
SMILESNC(=O)c1c(/N=C/c2cc(O)ccc2[N+](=O)[O-])n[nH]c1Cc1ccccc1Cl
InChIInChI=1S/C18H14ClN5O4/c19-13-4-2-1-3-10(13)8-14-16(17(20)26)18(23-22-14)21-9-11-7-12(25)5-6-15(11)24(27)28/h1-7,9,25H,8H2,(H2,20,26)(H,22,23)/b21-9+
InChIKeyHXVFAZAFKLRKDR-ZVBGSRNCSA-N
XLogP3.12
TPSA147.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.79
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 5-[(2-chlorophenyl)methyl]-3-[(5-hydroxy-2-nitrophenyl)methylideneamino]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-[(2-chlorophenyl)methyl]-3-[(5-hydroxy-2-nitrophenyl)methylideneamino]-1H-pyrazole-4-carboxamide (CID 161280008) is 5-[(2-chlorophenyl)methyl]-3-[(5-hydroxy-2-nitrophenyl)methylideneamino]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-[(2-chlorophenyl)methyl]-3-[(5-hydroxy-2-nitrophenyl)methylideneamino]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-[(2-chlorophenyl)methyl]-3-[(5-hydroxy-2-nitrophenyl)methylideneamino]-1H-pyrazole-4-carboxamide is NC(=O)c1c(/N=C/c2cc(O)ccc2[N+](=O)[O-])n[nH]c1Cc1ccccc1Cl.
What is the InChIKey of 5-[(2-chlorophenyl)methyl]-3-[(5-hydroxy-2-nitrophenyl)methylideneamino]-1H-pyrazole-4-carboxamide?
The InChIKey is HXVFAZAFKLRKDR-ZVBGSRNCSA-N. The full InChI is InChI=1S/C18H14ClN5O4/c19-13-4-2-1-3-10(13)8-14-16(17(20)26)18(23-22-14)21-9-11-7-12(25)5-6-15(11)24(27)28/h1-7,9,25H,8H2,(H2,20,26)(H,22,23)/b21-9+.
What are the key properties of 5-[(2-chlorophenyl)methyl]-3-[(5-hydroxy-2-nitrophenyl)methylideneamino]-1H-pyrazole-4-carboxamide?
5-[(2-chlorophenyl)methyl]-3-[(5-hydroxy-2-nitrophenyl)methylideneamino]-1H-pyrazole-4-carboxamide has a molecular weight of 399.79 g/mol, XLogP of 3.12, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenyl)methyl]-3-[(5-hydroxy-2-nitrophenyl)methylideneamino]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 161280008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).