2-chloro-5-[3-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-5-yl]pyridine

C14H11ClN4O2 — CID 15238984

IUPAC2-chloro-5-[3-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-5-yl]pyridine
SMILESO=[N+]([O-])c1ccc(C2=NNC(c3ccc(Cl)nc3)C2)cc1
InChIInChI=1S/C14H11ClN4O2/c15-14-6-3-10(8-16-14)13-7-12(17-18-13)9-1-4-11(5-2-9)19(20)21/h1-6,8,13,18H,7H2
InChIKeyTYHLOHGEXMWSLE-UHFFFAOYSA-N
MW302.72 g/mol
LogP3.08
Rot. Bonds3

About 2-chloro-5-[3-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-5-yl]pyridine

2-chloro-5-[3-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-5-yl]pyridine (PubChem CID 15238984) has the molecular formula C14H11ClN4O2 and a molecular weight of 302.72 g/mol. Its IUPAC name is 2-chloro-5-[3-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-5-yl]pyridine.

Molecular Properties

Compound Name2-chloro-5-[3-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-5-yl]pyridine
PubChem CID15238984
Molecular FormulaC14H11ClN4O2
Molecular Weight302.72 g/mol
Exact Mass302.06
IUPAC Name2-chloro-5-[3-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-5-yl]pyridine
SMILESO=[N+]([O-])c1ccc(C2=NNC(c3ccc(Cl)nc3)C2)cc1
InChIInChI=1S/C14H11ClN4O2/c15-14-6-3-10(8-16-14)13-7-12(17-18-13)9-1-4-11(5-2-9)19(20)21/h1-6,8,13,18H,7H2
InChIKeyTYHLOHGEXMWSLE-UHFFFAOYSA-N
XLogP3.08
TPSA80.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.72
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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

(5R)-3,5-bis(4-nitrophenyl)-4,5-dihydro-1H-pyrazole
CID 100816860
(5S)-5-(4-fluorophenyl)-3-(4-nitrophenyl)-4,5-dihydro-1H-pyrazole
CID 877364
2-chloro-5-[3-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1H-pyrazol-5-yl]pyridine
CID 15238980
2-[(5R)-5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-nitrophenolate
CID 6945530
6-hydroxy-1,3-dimethyl-5-[5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione
CID 135969926
5-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-N,N-dimethylpyrimidin-2-amine
CID 139644356
2-chloro-5-nitropyridine;6-chloropyridin-3-amine
CID 87669080
6-hydroxy-1-methyl-5-[(5R)-5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione
CID 136804724
3-(4-bromophenyl)-5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazole
CID 15628692
6-hydroxy-1,3-dimethyl-5-[(5S)-5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidenepyrimidin-4-one
CID 136879635
2-chloro-5-nitropyridine;nitrous acid
CID 118129772
1-benzyl-6-hydroxy-5-[5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione
CID 135969999

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[3-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-5-yl]pyridine?
The IUPAC name of 2-chloro-5-[3-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-5-yl]pyridine (CID 15238984) is 2-chloro-5-[3-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-5-yl]pyridine.
What is the SMILES notation for 2-chloro-5-[3-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-5-yl]pyridine?
The canonical SMILES for 2-chloro-5-[3-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-5-yl]pyridine is O=[N+]([O-])c1ccc(C2=NNC(c3ccc(Cl)nc3)C2)cc1.
What is the InChIKey of 2-chloro-5-[3-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-5-yl]pyridine?
The InChIKey is TYHLOHGEXMWSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4O2/c15-14-6-3-10(8-16-14)13-7-12(17-18-13)9-1-4-11(5-2-9)19(20)21/h1-6,8,13,18H,7H2.
What are the key properties of 2-chloro-5-[3-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-5-yl]pyridine?
2-chloro-5-[3-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-5-yl]pyridine has a molecular weight of 302.72 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[3-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-5-yl]pyridine is sourced from PubChem (CID 15238984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).