3-chloro-2-(3-nitrophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole

C12H10ClN3O3 — CID 106474806

IUPAC3-chloro-2-(3-nitrophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole
SMILESO=[N+]([O-])c1cccc(-n2nc3c(c2Cl)COCC3)c1
InChIInChI=1S/C12H10ClN3O3/c13-12-10-7-19-5-4-11(10)14-15(12)8-2-1-3-9(6-8)16(17)18/h1-3,6H,4-5,7H2
InChIKeyIEFJDZHXAQUQOP-UHFFFAOYSA-N
MW279.68 g/mol
LogP2.51
Rot. Bonds2

About 3-chloro-2-(3-nitrophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole

3-chloro-2-(3-nitrophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole (PubChem CID 106474806) has the molecular formula C12H10ClN3O3 and a molecular weight of 279.68 g/mol. Its IUPAC name is 3-chloro-2-(3-nitrophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole.

Molecular Properties

Compound Name3-chloro-2-(3-nitrophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole
PubChem CID106474806
Molecular FormulaC12H10ClN3O3
Molecular Weight279.68 g/mol
Exact Mass279.04
IUPAC Name3-chloro-2-(3-nitrophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole
SMILESO=[N+]([O-])c1cccc(-n2nc3c(c2Cl)COCC3)c1
InChIInChI=1S/C12H10ClN3O3/c13-12-10-7-19-5-4-11(10)14-15(12)8-2-1-3-9(6-8)16(17)18/h1-3,6H,4-5,7H2
InChIKeyIEFJDZHXAQUQOP-UHFFFAOYSA-N
XLogP2.51
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.68
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-nitrophenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-amine
CID 65348974
5-chloro-4-ethyl-3-methyl-1-(3-nitrophenyl)pyrazole
CID 66020540
5-chloro-1-(3-nitrophenyl)-3-propan-2-ylpyrazole-4-carbaldehyde
CID 43328227
5-chloro-3-methyl-N'-(3-nitrobenzoyl)-1-phenylpyrazole-4-carbohydrazide
CID 29259929
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
3-morpholin-4-ylaniline;4-(3-nitrophenyl)morpholine
CID 159730458
3-chloro-2-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole
CID 66020951
3-methyl-1-(3-nitrophenyl)-4,5,6,7-tetrahydroindazol-4-amine
CID 82592611
3-cyclopropyl-1-(3-nitrophenyl)-4,5,6,7-tetrahydroindazol-4-amine
CID 82592613
1-(3-nitrophenyl)azetidine
CID 58663764
1-(3-nitrophenyl)pyrrolidine
CID 698267

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(3-nitrophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole?
The IUPAC name of 3-chloro-2-(3-nitrophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole (CID 106474806) is 3-chloro-2-(3-nitrophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole.
What is the SMILES notation for 3-chloro-2-(3-nitrophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole?
The canonical SMILES for 3-chloro-2-(3-nitrophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole is O=[N+]([O-])c1cccc(-n2nc3c(c2Cl)COCC3)c1.
What is the InChIKey of 3-chloro-2-(3-nitrophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole?
The InChIKey is IEFJDZHXAQUQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O3/c13-12-10-7-19-5-4-11(10)14-15(12)8-2-1-3-9(6-8)16(17)18/h1-3,6H,4-5,7H2.
What are the key properties of 3-chloro-2-(3-nitrophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole?
3-chloro-2-(3-nitrophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole has a molecular weight of 279.68 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(3-nitrophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole is sourced from PubChem (CID 106474806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).