4-chloro-N-(2-hydroxy-5-nitrophenyl)-5-nitro-1H-pyrazole-3-carboxamide

C10H6ClN5O6 — CID 135803794

IUPAC4-chloro-N-(2-hydroxy-5-nitrophenyl)-5-nitro-1H-pyrazole-3-carboxamide
SMILESO=C(Nc1cc([N+](=O)[O-])ccc1O)c1n[nH]c([N+](=O)[O-])c1Cl
InChIInChI=1S/C10H6ClN5O6/c11-7-8(13-14-9(7)16(21)22)10(18)12-5-3-4(15(19)20)1-2-6(5)17/h1-3,17H,(H,12,18)(H,13,14)
InChIKeyFVOCNAQOIIPNLX-UHFFFAOYSA-N
MW327.64 g/mol
LogP1.84
Rot. Bonds4

About 4-chloro-N-(2-hydroxy-5-nitrophenyl)-5-nitro-1H-pyrazole-3-carboxamide

4-chloro-N-(2-hydroxy-5-nitrophenyl)-5-nitro-1H-pyrazole-3-carboxamide (PubChem CID 135803794) has the molecular formula C10H6ClN5O6 and a molecular weight of 327.64 g/mol. Its IUPAC name is 4-chloro-N-(2-hydroxy-5-nitrophenyl)-5-nitro-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-N-(2-hydroxy-5-nitrophenyl)-5-nitro-1H-pyrazole-3-carboxamide
PubChem CID135803794
Molecular FormulaC10H6ClN5O6
Molecular Weight327.64 g/mol
Exact Mass327.00
IUPAC Name4-chloro-N-(2-hydroxy-5-nitrophenyl)-5-nitro-1H-pyrazole-3-carboxamide
SMILESO=C(Nc1cc([N+](=O)[O-])ccc1O)c1n[nH]c([N+](=O)[O-])c1Cl
InChIInChI=1S/C10H6ClN5O6/c11-7-8(13-14-9(7)16(21)22)10(18)12-5-3-4(15(19)20)1-2-6(5)17/h1-3,17H,(H,12,18)(H,13,14)
InChIKeyFVOCNAQOIIPNLX-UHFFFAOYSA-N
XLogP1.84
TPSA164.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.64
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-(2-hydroxy-5-nitrophenyl)-4-nitrobenzamide
CID 17342396
N-(2-hydroxy-5-nitrophenyl)-1H-1,2,4-triazole-5-carboxamide
CID 103894307
3,6-dichloro-N-(2-hydroxy-5-nitrophenyl)pyridazine-4-carboxamide
CID 136812224
4-chloro-5-nitro-1H-pyrazole-3-carbohydrazide
CID 135645599
4-chloro-N-[4-(difluoromethoxy)-2-methylphenyl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803666
N-(2-hydroxy-5-nitrophenyl)-3-methylpyridine-2-carboxamide
CID 103894425
5-bromo-2-chloro-N-(2-hydroxy-5-nitrophenyl)benzamide
CID 103863256
N-(5-bromo-2-pyridinyl)-4-chloro-5-nitro-1H-pyrazole-3-carboxamide
CID 135803518
4-chloro-N-(1-methylpyrazol-3-yl)-5-nitro-1H-pyrazole-3-carboxamide
CID 135803711
2-chloro-N-(2-hydroxy-5-nitrophenyl)-4-methylbenzamide
CID 106509889
4-chloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803714
4-bromo-N-(2-hydroxy-5-nitrophenyl)-1,5-dimethylpyrazole-3-carboxamide
CID 19266379

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-hydroxy-5-nitrophenyl)-5-nitro-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-chloro-N-(2-hydroxy-5-nitrophenyl)-5-nitro-1H-pyrazole-3-carboxamide (CID 135803794) is 4-chloro-N-(2-hydroxy-5-nitrophenyl)-5-nitro-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-chloro-N-(2-hydroxy-5-nitrophenyl)-5-nitro-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-N-(2-hydroxy-5-nitrophenyl)-5-nitro-1H-pyrazole-3-carboxamide is O=C(Nc1cc([N+](=O)[O-])ccc1O)c1n[nH]c([N+](=O)[O-])c1Cl.
What is the InChIKey of 4-chloro-N-(2-hydroxy-5-nitrophenyl)-5-nitro-1H-pyrazole-3-carboxamide?
The InChIKey is FVOCNAQOIIPNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClN5O6/c11-7-8(13-14-9(7)16(21)22)10(18)12-5-3-4(15(19)20)1-2-6(5)17/h1-3,17H,(H,12,18)(H,13,14).
What are the key properties of 4-chloro-N-(2-hydroxy-5-nitrophenyl)-5-nitro-1H-pyrazole-3-carboxamide?
4-chloro-N-(2-hydroxy-5-nitrophenyl)-5-nitro-1H-pyrazole-3-carboxamide has a molecular weight of 327.64 g/mol, XLogP of 1.84, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-hydroxy-5-nitrophenyl)-5-nitro-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 135803794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).