1-[7-chloro-6-methyl-3-[3-(4-nitrophenyl)propyl]pyrazolo[5,1-c][1,2,4]triazol-1-yl]ethanone

C16H16ClN5O3 — CID 91725756

IUPAC1-[7-chloro-6-methyl-3-[3-(4-nitrophenyl)propyl]pyrazolo[5,1-c][1,2,4]triazol-1-yl]ethanone
SMILESCC(=O)n1nc(CCCc2ccc([N+](=O)[O-])cc2)n2nc(C)c(Cl)c12
InChIInChI=1S/C16H16ClN5O3/c1-10-15(17)16-20(11(2)23)19-14(21(16)18-10)5-3-4-12-6-8-13(9-7-12)22(24)25/h6-9H,3-5H2,1-2H3
InChIKeyILTHMESUGWFUIP-UHFFFAOYSA-N
MW361.79 g/mol
LogP3.24
Rot. Bonds5

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

1-[7-chloro-6-methyl-3-[3-(4-nitrophenyl)propyl]pyrazolo[5,1-c][1,2,4]triazol-1-yl]ethanone (PubChem CID 91725756) has the molecular formula C16H16ClN5O3 and a molecular weight of 361.79 g/mol. Its IUPAC name is 1-[7-chloro-6-methyl-3-[3-(4-nitrophenyl)propyl]pyrazolo[5,1-c][1,2,4]triazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[7-chloro-6-methyl-3-[3-(4-nitrophenyl)propyl]pyrazolo[5,1-c][1,2,4]triazol-1-yl]ethanone
PubChem CID91725756
Molecular FormulaC16H16ClN5O3
Molecular Weight361.79 g/mol
Exact Mass361.09
IUPAC Name1-[7-chloro-6-methyl-3-[3-(4-nitrophenyl)propyl]pyrazolo[5,1-c][1,2,4]triazol-1-yl]ethanone
SMILESCC(=O)n1nc(CCCc2ccc([N+](=O)[O-])cc2)n2nc(C)c(Cl)c12
InChIInChI=1S/C16H16ClN5O3/c1-10-15(17)16-20(11(2)23)19-14(21(16)18-10)5-3-4-12-6-8-13(9-7-12)22(24)25/h6-9H,3-5H2,1-2H3
InChIKeyILTHMESUGWFUIP-UHFFFAOYSA-N
XLogP3.24
TPSA95.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.79
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(4-nitrophenyl)propyl]imidazole-1-carboxylic acid
CID 68757797
N-[3-(4-nitrophenyl)propyl]acetamide
CID 58774168
3,4,5-trimethyl-1-[(4-nitrophenyl)methyl]pyrazole
CID 174704282
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(4-nitrophenyl)acetamide
CID 19525102
5-(4-nitrophenyl)pentyl acetate
CID 101451915
1-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 70154715
2-methyl-6-(4-nitrophenyl)hexan-3-one
CID 43520086
1-(3-chloro-5-nitroindazol-1-yl)ethanone
CID 2777625
ethyl N-[2-(4-nitrophenyl)ethyl]-N-[(4-nitrophenyl)methyl]carbamate
CID 118047998
5-chloro-1,3-dimethyl-4-(4-nitrophenyl)pyrazole
CID 71501870
1-[methyl-[2-(4-nitrophenyl)ethyl]amino]propan-2-one
CID 90972444
1,2-dichloro-4-[(E)-5-(4-nitrophenyl)pent-1-enyl]benzene
CID 22269714

Frequently Asked Questions

What is the IUPAC name of 1-[7-chloro-6-methyl-3-[3-(4-nitrophenyl)propyl]pyrazolo[5,1-c][1,2,4]triazol-1-yl]ethanone?
The IUPAC name of 1-[7-chloro-6-methyl-3-[3-(4-nitrophenyl)propyl]pyrazolo[5,1-c][1,2,4]triazol-1-yl]ethanone (CID 91725756) is 1-[7-chloro-6-methyl-3-[3-(4-nitrophenyl)propyl]pyrazolo[5,1-c][1,2,4]triazol-1-yl]ethanone.
What is the SMILES notation for 1-[7-chloro-6-methyl-3-[3-(4-nitrophenyl)propyl]pyrazolo[5,1-c][1,2,4]triazol-1-yl]ethanone?
The canonical SMILES for 1-[7-chloro-6-methyl-3-[3-(4-nitrophenyl)propyl]pyrazolo[5,1-c][1,2,4]triazol-1-yl]ethanone is CC(=O)n1nc(CCCc2ccc([N+](=O)[O-])cc2)n2nc(C)c(Cl)c12.
What is the InChIKey of 1-[7-chloro-6-methyl-3-[3-(4-nitrophenyl)propyl]pyrazolo[5,1-c][1,2,4]triazol-1-yl]ethanone?
The InChIKey is ILTHMESUGWFUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O3/c1-10-15(17)16-20(11(2)23)19-14(21(16)18-10)5-3-4-12-6-8-13(9-7-12)22(24)25/h6-9H,3-5H2,1-2H3.
What are the key properties of 1-[7-chloro-6-methyl-3-[3-(4-nitrophenyl)propyl]pyrazolo[5,1-c][1,2,4]triazol-1-yl]ethanone?
1-[7-chloro-6-methyl-3-[3-(4-nitrophenyl)propyl]pyrazolo[5,1-c][1,2,4]triazol-1-yl]ethanone has a molecular weight of 361.79 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-chloro-6-methyl-3-[3-(4-nitrophenyl)propyl]pyrazolo[5,1-c][1,2,4]triazol-1-yl]ethanone is sourced from PubChem (CID 91725756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).