4-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]piperidin-1-yl]benzoic acid

C16H16F2N4O4 — CID 146598731

IUPAC4-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]piperidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCC(n3cc([N+](=O)[O-])c(C(F)F)n3)CC2)cc1
InChIInChI=1S/C16H16F2N4O4/c17-15(18)14-13(22(25)26)9-21(19-14)12-5-7-20(8-6-12)11-3-1-10(2-4-11)16(23)24/h1-4,9,12,15H,5-8H2,(H,23,24)
InChIKeyWCDYCBIBDZGQKS-UHFFFAOYSA-N
MW366.32 g/mol
LogP3.27
Rot. Bonds5

About 4-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]piperidin-1-yl]benzoic acid

4-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]piperidin-1-yl]benzoic acid (PubChem CID 146598731) has the molecular formula C16H16F2N4O4 and a molecular weight of 366.32 g/mol. Its IUPAC name is 4-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]piperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]piperidin-1-yl]benzoic acid
PubChem CID146598731
Molecular FormulaC16H16F2N4O4
Molecular Weight366.32 g/mol
Exact Mass366.11
IUPAC Name4-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]piperidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCC(n3cc([N+](=O)[O-])c(C(F)F)n3)CC2)cc1
InChIInChI=1S/C16H16F2N4O4/c17-15(18)14-13(22(25)26)9-21(19-14)12-5-7-20(8-6-12)11-3-1-10(2-4-11)16(23)24/h1-4,9,12,15H,5-8H2,(H,23,24)
InChIKeyWCDYCBIBDZGQKS-UHFFFAOYSA-N
XLogP3.27
TPSA101.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.32
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-cyclopent-3-en-1-yl-3-(difluoromethyl)-4-nitropyrazole
CID 172586980
methyl 3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexane-1-carboxylate
CID 175175462
4-nitro-1-(oxan-4-yl)pyrazole-3-carboxylic acid
CID 90424390
methyl 4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]benzoate
CID 146599271
4-[4-[3-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]piperidin-1-yl]benzoic acid
CID 166733888
4-[4-(4-carboxyphenyl)piperazin-1-yl]benzoic acid
CID 86748187
4-(4-aminopiperidin-1-yl)benzoic acid
CID 18617654
4-(1-oxo-1,4-thiazinan-4-yl)benzoic acid
CID 55150925
1-[3-(difluoromethoxy)-4-nitrophenyl]piperidine-4-carboxylic acid
CID 120963896
1-(2-fluoroethyl)-4-(3-methyl-4-nitropyrazol-1-yl)piperidine
CID 155280199
2-nitro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)benzoic acid
CID 66736354
1-[4-nitro-3-(trifluoromethyl)phenyl]-4-(triazol-1-yl)piperidine
CID 133455677

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]piperidin-1-yl]benzoic acid?
The IUPAC name of 4-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]piperidin-1-yl]benzoic acid (CID 146598731) is 4-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]piperidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]piperidin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]piperidin-1-yl]benzoic acid is O=C(O)c1ccc(N2CCC(n3cc([N+](=O)[O-])c(C(F)F)n3)CC2)cc1.
What is the InChIKey of 4-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]piperidin-1-yl]benzoic acid?
The InChIKey is WCDYCBIBDZGQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N4O4/c17-15(18)14-13(22(25)26)9-21(19-14)12-5-7-20(8-6-12)11-3-1-10(2-4-11)16(23)24/h1-4,9,12,15H,5-8H2,(H,23,24).
What are the key properties of 4-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]piperidin-1-yl]benzoic acid?
4-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]piperidin-1-yl]benzoic acid has a molecular weight of 366.32 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]piperidin-1-yl]benzoic acid is sourced from PubChem (CID 146598731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).