7-chloro-6-methyl-3-[3-(4-nitrophenyl)propyl]-5H-pyrazolo[5,1-c][1,2,4]triazole

C14H14ClN5O2 — CID 14047788

IUPAC7-chloro-6-methyl-3-[3-(4-nitrophenyl)propyl]-5H-pyrazolo[5,1-c][1,2,4]triazole
SMILESCc1[nH]n2c(CCCc3ccc([N+](=O)[O-])cc3)nnc2c1Cl
InChIInChI=1S/C14H14ClN5O2/c1-9-13(15)14-17-16-12(19(14)18-9)4-2-3-10-5-7-11(8-6-10)20(21)22/h5-8,18H,2-4H2,1H3
InChIKeyJWQHDIIZLZZDQH-UHFFFAOYSA-N
MW319.75 g/mol
LogP3.10
Rot. Bonds5

About 7-chloro-6-methyl-3-[3-(4-nitrophenyl)propyl]-5H-pyrazolo[5,1-c][1,2,4]triazole

7-chloro-6-methyl-3-[3-(4-nitrophenyl)propyl]-5H-pyrazolo[5,1-c][1,2,4]triazole (PubChem CID 14047788) has the molecular formula C14H14ClN5O2 and a molecular weight of 319.75 g/mol. Its IUPAC name is 7-chloro-6-methyl-3-[3-(4-nitrophenyl)propyl]-5H-pyrazolo[5,1-c][1,2,4]triazole.

Molecular Properties

Compound Name7-chloro-6-methyl-3-[3-(4-nitrophenyl)propyl]-5H-pyrazolo[5,1-c][1,2,4]triazole
PubChem CID14047788
Molecular FormulaC14H14ClN5O2
Molecular Weight319.75 g/mol
Exact Mass319.08
IUPAC Name7-chloro-6-methyl-3-[3-(4-nitrophenyl)propyl]-5H-pyrazolo[5,1-c][1,2,4]triazole
SMILESCc1[nH]n2c(CCCc3ccc([N+](=O)[O-])cc3)nnc2c1Cl
InChIInChI=1S/C14H14ClN5O2/c1-9-13(15)14-17-16-12(19(14)18-9)4-2-3-10-5-7-11(8-6-10)20(21)22/h5-8,18H,2-4H2,1H3
InChIKeyJWQHDIIZLZZDQH-UHFFFAOYSA-N
XLogP3.10
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.75
LogP ≤ 53.10
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-methyl-3-[3-(4-nitrophenyl)propyl]-5H-pyrazolo[5,1-c][1,2,4]triazole?
The IUPAC name of 7-chloro-6-methyl-3-[3-(4-nitrophenyl)propyl]-5H-pyrazolo[5,1-c][1,2,4]triazole (CID 14047788) is 7-chloro-6-methyl-3-[3-(4-nitrophenyl)propyl]-5H-pyrazolo[5,1-c][1,2,4]triazole.
What is the SMILES notation for 7-chloro-6-methyl-3-[3-(4-nitrophenyl)propyl]-5H-pyrazolo[5,1-c][1,2,4]triazole?
The canonical SMILES for 7-chloro-6-methyl-3-[3-(4-nitrophenyl)propyl]-5H-pyrazolo[5,1-c][1,2,4]triazole is Cc1[nH]n2c(CCCc3ccc([N+](=O)[O-])cc3)nnc2c1Cl.
What is the InChIKey of 7-chloro-6-methyl-3-[3-(4-nitrophenyl)propyl]-5H-pyrazolo[5,1-c][1,2,4]triazole?
The InChIKey is JWQHDIIZLZZDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN5O2/c1-9-13(15)14-17-16-12(19(14)18-9)4-2-3-10-5-7-11(8-6-10)20(21)22/h5-8,18H,2-4H2,1H3.
What are the key properties of 7-chloro-6-methyl-3-[3-(4-nitrophenyl)propyl]-5H-pyrazolo[5,1-c][1,2,4]triazole?
7-chloro-6-methyl-3-[3-(4-nitrophenyl)propyl]-5H-pyrazolo[5,1-c][1,2,4]triazole has a molecular weight of 319.75 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-methyl-3-[3-(4-nitrophenyl)propyl]-5H-pyrazolo[5,1-c][1,2,4]triazole is sourced from PubChem (CID 14047788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).