5-(4-chloro-2-nitroanilino)-1H-pyrazole-4-carbaldehyde

C10H7ClN4O3 — CID 175773162

IUPAC5-(4-chloro-2-nitroanilino)-1H-pyrazole-4-carbaldehyde
SMILESO=Cc1cn[nH]c1Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H7ClN4O3/c11-7-1-2-8(9(3-7)15(17)18)13-10-6(5-16)4-12-14-10/h1-5H,(H2,12,13,14)
InChIKeyHWJAYGGNKSARLT-UHFFFAOYSA-N
MW266.64 g/mol
LogP2.53
Rot. Bonds4

About 5-(4-chloro-2-nitroanilino)-1H-pyrazole-4-carbaldehyde

5-(4-chloro-2-nitroanilino)-1H-pyrazole-4-carbaldehyde (PubChem CID 175773162) has the molecular formula C10H7ClN4O3 and a molecular weight of 266.64 g/mol. Its IUPAC name is 5-(4-chloro-2-nitroanilino)-1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(4-chloro-2-nitroanilino)-1H-pyrazole-4-carbaldehyde
PubChem CID175773162
Molecular FormulaC10H7ClN4O3
Molecular Weight266.64 g/mol
Exact Mass266.02
IUPAC Name5-(4-chloro-2-nitroanilino)-1H-pyrazole-4-carbaldehyde
SMILESO=Cc1cn[nH]c1Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H7ClN4O3/c11-7-1-2-8(9(3-7)15(17)18)13-10-6(5-16)4-12-14-10/h1-5H,(H2,12,13,14)
InChIKeyHWJAYGGNKSARLT-UHFFFAOYSA-N
XLogP2.53
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.64
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

[5-(4-chloro-2-nitroanilino)-3-pyridinyl]methanesulfinate
CID 174773876
N-(4-chloro-2-nitrophenyl)-1-propan-2-ylpyrazol-4-amine
CID 62902136
4-(3-chloro-4-fluoroanilino)-3-nitrobenzaldehyde
CID 78907019
N-(4-bromo-2-nitrophenyl)-4-chloro-2-fluoroaniline
CID 63463983
4-chloro-N-(1-methylcyclopentyl)-2-nitroaniline
CID 61368894
2-(4-chloroanilino)-5-nitrobenzaldehyde
CID 12858732
4-chloro-N-[(3-chlorophenyl)methyl]-2-nitroaniline
CID 43218103
2-[(4-chloro-2-nitroanilino)methylidene]propanedioic acid
CID 19592943
5-chloro-N-(4-methyl-1H-pyrazol-5-yl)-2-nitrobenzamide
CID 115629952
3-(4-chloro-2-nitroanilino)-1-methylpyrazole-4-carbonitrile
CID 12888773
N-(4-nitro-1H-pyrazol-5-yl)formamide
CID 174455927
2-(4-chloro-2-nitroanilino)-5-fluorobenzoic acid
CID 139392419

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-2-nitroanilino)-1H-pyrazole-4-carbaldehyde?
The IUPAC name of 5-(4-chloro-2-nitroanilino)-1H-pyrazole-4-carbaldehyde (CID 175773162) is 5-(4-chloro-2-nitroanilino)-1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-(4-chloro-2-nitroanilino)-1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 5-(4-chloro-2-nitroanilino)-1H-pyrazole-4-carbaldehyde is O=Cc1cn[nH]c1Nc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 5-(4-chloro-2-nitroanilino)-1H-pyrazole-4-carbaldehyde?
The InChIKey is HWJAYGGNKSARLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN4O3/c11-7-1-2-8(9(3-7)15(17)18)13-10-6(5-16)4-12-14-10/h1-5H,(H2,12,13,14).
What are the key properties of 5-(4-chloro-2-nitroanilino)-1H-pyrazole-4-carbaldehyde?
5-(4-chloro-2-nitroanilino)-1H-pyrazole-4-carbaldehyde has a molecular weight of 266.64 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-2-nitroanilino)-1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 175773162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).