(4-chloro-3-nitrophenyl)-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone

C19H14Cl2N4O3 — CID 108725810

IUPAC(4-chloro-3-nitrophenyl)-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone
SMILESO=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCc2[nH]nc(-c3cccc(Cl)c3)c2C1
InChIInChI=1S/C19H14Cl2N4O3/c20-13-3-1-2-11(8-13)18-14-10-24(7-6-16(14)22-23-18)19(26)12-4-5-15(21)17(9-12)25(27)28/h1-5,8-9H,6-7,10H2,(H,22,23)
InChIKeyUNRJMDZKBIHPGJ-UHFFFAOYSA-N
MW417.25 g/mol
LogP4.49
Rot. Bonds3

About (4-chloro-3-nitrophenyl)-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone

(4-chloro-3-nitrophenyl)-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone (PubChem CID 108725810) has the molecular formula C19H14Cl2N4O3 and a molecular weight of 417.25 g/mol. Its IUPAC name is (4-chloro-3-nitrophenyl)-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone.

Molecular Properties

Compound Name(4-chloro-3-nitrophenyl)-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone
PubChem CID108725810
Molecular FormulaC19H14Cl2N4O3
Molecular Weight417.25 g/mol
Exact Mass416.04
IUPAC Name(4-chloro-3-nitrophenyl)-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone
SMILESO=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCc2[nH]nc(-c3cccc(Cl)c3)c2C1
InChIInChI=1S/C19H14Cl2N4O3/c20-13-3-1-2-11(8-13)18-14-10-24(7-6-16(14)22-23-18)19(26)12-4-5-15(21)17(9-12)25(27)28/h1-5,8-9H,6-7,10H2,(H,22,23)
InChIKeyUNRJMDZKBIHPGJ-UHFFFAOYSA-N
XLogP4.49
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.25
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(3-chlorophenyl)-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone
CID 108750013
1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(2-nitrophenoxy)ethanone
CID 108725892
[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-pyridin-3-ylmethanone
CID 108749983
[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(4-ethoxyphenyl)methanone
CID 108750032
2,2,2-trichloro-1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 108725831
[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-pyridin-2-ylmethanone
CID 108725845
ethyl 3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 108725868
3-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
CID 108725805
prop-2-enyl 3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 108725865
2-[4-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-oxobutyl]-4-nitroisoindole-1,3-dione
CID 108725827
5-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]-2-(pyridin-2-ylmethyl)isoindole-1,3-dione
CID 108750026
1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 108750094

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-nitrophenyl)-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone?
The IUPAC name of (4-chloro-3-nitrophenyl)-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone (CID 108725810) is (4-chloro-3-nitrophenyl)-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone.
What is the SMILES notation for (4-chloro-3-nitrophenyl)-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone?
The canonical SMILES for (4-chloro-3-nitrophenyl)-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone is O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCc2[nH]nc(-c3cccc(Cl)c3)c2C1.
What is the InChIKey of (4-chloro-3-nitrophenyl)-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone?
The InChIKey is UNRJMDZKBIHPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N4O3/c20-13-3-1-2-11(8-13)18-14-10-24(7-6-16(14)22-23-18)19(26)12-4-5-15(21)17(9-12)25(27)28/h1-5,8-9H,6-7,10H2,(H,22,23).
What are the key properties of (4-chloro-3-nitrophenyl)-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone?
(4-chloro-3-nitrophenyl)-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone has a molecular weight of 417.25 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-nitrophenyl)-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone is sourced from PubChem (CID 108725810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).