5-chloro-1-(3-nitrophenyl)-3-propan-2-ylpyrazole-4-carbaldehyde

C13H12ClN3O3 — CID 43328227

IUPAC5-chloro-1-(3-nitrophenyl)-3-propan-2-ylpyrazole-4-carbaldehyde
SMILESCC(C)c1nn(-c2cccc([N+](=O)[O-])c2)c(Cl)c1C=O
InChIInChI=1S/C13H12ClN3O3/c1-8(2)12-11(7-18)13(14)16(15-12)9-4-3-5-10(6-9)17(19)20/h3-8H,1-2H3
InChIKeyUTJGZROCERIUJZ-UHFFFAOYSA-N
MW293.71 g/mol
LogP3.37
Rot. Bonds4

About 5-chloro-1-(3-nitrophenyl)-3-propan-2-ylpyrazole-4-carbaldehyde

5-chloro-1-(3-nitrophenyl)-3-propan-2-ylpyrazole-4-carbaldehyde (PubChem CID 43328227) has the molecular formula C13H12ClN3O3 and a molecular weight of 293.71 g/mol. Its IUPAC name is 5-chloro-1-(3-nitrophenyl)-3-propan-2-ylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-chloro-1-(3-nitrophenyl)-3-propan-2-ylpyrazole-4-carbaldehyde
PubChem CID43328227
Molecular FormulaC13H12ClN3O3
Molecular Weight293.71 g/mol
Exact Mass293.06
IUPAC Name5-chloro-1-(3-nitrophenyl)-3-propan-2-ylpyrazole-4-carbaldehyde
SMILESCC(C)c1nn(-c2cccc([N+](=O)[O-])c2)c(Cl)c1C=O
InChIInChI=1S/C13H12ClN3O3/c1-8(2)12-11(7-18)13(14)16(15-12)9-4-3-5-10(6-9)17(19)20/h3-8H,1-2H3
InChIKeyUTJGZROCERIUJZ-UHFFFAOYSA-N
XLogP3.37
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 53.37
H-Bond Donors ≤ 50
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-chloro-1-(4-nitrophenyl)-3-propan-2-ylpyrazole-4-carbaldehyde
CID 43145564
1-(3-nitrophenyl)-5-propan-2-yltriazole-4-carbaldehyde
CID 82200045
5-chloro-4-ethyl-3-methyl-1-(3-nitrophenyl)pyrazole
CID 66020540
5-(1-chloroethyl)-1-(3-nitrophenyl)tetrazole
CID 103084320
3-chloro-2-(3-nitrophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole
CID 106474806
4-chloro-5-methyl-1-(3-nitrophenyl)pyrazole-3-carboxylic acid
CID 55037989
5-methyl-2-(3-nitrophenyl)-1,2,4-triazol-3-amine
CID 62679220
1-(5-bromo-2-pyridinyl)-5-chloro-3-propan-2-ylpyrazole-4-carbaldehyde
CID 65347603
(4Z)-4-[[3,5-dimethyl-1-(3-nitrophenyl)pyrazol-4-yl]methylidene]-2-methyl-1,3-oxazol-5-one
CID 126007769
5-(furan-2-yl)-1-(3-nitrophenyl)triazole-4-carbaldehyde
CID 82200066
1-(3-nitrophenyl)-5-(trifluoromethyl)triazole-4-carbaldehyde
CID 82200088
3-(2-chlorophenyl)-1-(3-nitrophenyl)-N-propan-2-ylpyrazole-5-carboxamide
CID 3453937

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(3-nitrophenyl)-3-propan-2-ylpyrazole-4-carbaldehyde?
The IUPAC name of 5-chloro-1-(3-nitrophenyl)-3-propan-2-ylpyrazole-4-carbaldehyde (CID 43328227) is 5-chloro-1-(3-nitrophenyl)-3-propan-2-ylpyrazole-4-carbaldehyde.
What is the SMILES notation for 5-chloro-1-(3-nitrophenyl)-3-propan-2-ylpyrazole-4-carbaldehyde?
The canonical SMILES for 5-chloro-1-(3-nitrophenyl)-3-propan-2-ylpyrazole-4-carbaldehyde is CC(C)c1nn(-c2cccc([N+](=O)[O-])c2)c(Cl)c1C=O.
What is the InChIKey of 5-chloro-1-(3-nitrophenyl)-3-propan-2-ylpyrazole-4-carbaldehyde?
The InChIKey is UTJGZROCERIUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O3/c1-8(2)12-11(7-18)13(14)16(15-12)9-4-3-5-10(6-9)17(19)20/h3-8H,1-2H3.
What are the key properties of 5-chloro-1-(3-nitrophenyl)-3-propan-2-ylpyrazole-4-carbaldehyde?
5-chloro-1-(3-nitrophenyl)-3-propan-2-ylpyrazole-4-carbaldehyde has a molecular weight of 293.71 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(3-nitrophenyl)-3-propan-2-ylpyrazole-4-carbaldehyde is sourced from PubChem (CID 43328227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).