N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-fluoro-4-nitrobenzamide

C15H17FN4O3 — CID 87021338

IUPACN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-fluoro-4-nitrobenzamide
SMILESCc1cc(C)n(CCCNC(=O)c2ccc([N+](=O)[O-])cc2F)n1
InChIInChI=1S/C15H17FN4O3/c1-10-8-11(2)19(18-10)7-3-6-17-15(21)13-5-4-12(20(22)23)9-14(13)16/h4-5,8-9H,3,6-7H2,1-2H3,(H,17,21)
InChIKeyUHWZACRHYOHSHU-UHFFFAOYSA-N
MW320.32 g/mol
LogP2.37
Rot. Bonds6

About N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-fluoro-4-nitrobenzamide

N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-fluoro-4-nitrobenzamide (PubChem CID 87021338) has the molecular formula C15H17FN4O3 and a molecular weight of 320.32 g/mol. Its IUPAC name is N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-fluoro-4-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-fluoro-4-nitrobenzamide
PubChem CID87021338
Molecular FormulaC15H17FN4O3
Molecular Weight320.32 g/mol
Exact Mass320.13
IUPAC NameN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-fluoro-4-nitrobenzamide
SMILESCc1cc(C)n(CCCNC(=O)c2ccc([N+](=O)[O-])cc2F)n1
InChIInChI=1S/C15H17FN4O3/c1-10-8-11(2)19(18-10)7-3-6-17-15(21)13-5-4-12(20(22)23)9-14(13)16/h4-5,8-9H,3,6-7H2,1-2H3,(H,17,21)
InChIKeyUHWZACRHYOHSHU-UHFFFAOYSA-N
XLogP2.37
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2,4-difluorobenzamide
CID 30288354
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-nitrobenzamide
CID 19293636
5-amino-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-fluorobenzamide
CID 114536137
[4-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 30288599
2-fluoro-N-(5-hydroxypentyl)-4-nitrobenzamide
CID 107318410
2-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-fluorobenzamide
CID 51217423
1-N,4-N-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]benzene-1,4-dicarboxamide
CID 43020223
4-amino-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylbenzamide
CID 114536121
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19460840
5-amino-2-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]benzamide
CID 115597258
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-methyl-5-nitroaniline
CID 114537666
2-fluoro-N-(3-imidazol-1-yl-2-methylpropyl)-4-nitrobenzamide
CID 71981977

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-fluoro-4-nitrobenzamide?
The IUPAC name of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-fluoro-4-nitrobenzamide (CID 87021338) is N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-fluoro-4-nitrobenzamide.
What is the SMILES notation for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-fluoro-4-nitrobenzamide?
The canonical SMILES for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-fluoro-4-nitrobenzamide is Cc1cc(C)n(CCCNC(=O)c2ccc([N+](=O)[O-])cc2F)n1.
What is the InChIKey of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-fluoro-4-nitrobenzamide?
The InChIKey is UHWZACRHYOHSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4O3/c1-10-8-11(2)19(18-10)7-3-6-17-15(21)13-5-4-12(20(22)23)9-14(13)16/h4-5,8-9H,3,6-7H2,1-2H3,(H,17,21).
What are the key properties of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-fluoro-4-nitrobenzamide?
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-fluoro-4-nitrobenzamide has a molecular weight of 320.32 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-fluoro-4-nitrobenzamide is sourced from PubChem (CID 87021338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).