2-[5-(10,10-difluorodecyl)-1H-pyrazol-4-yl]acetic acid

C15H24F2N2O2 — CID 158205452

IUPAC2-[5-(10,10-difluorodecyl)-1H-pyrazol-4-yl]acetic acid
SMILESO=C(O)Cc1cn[nH]c1CCCCCCCCCC(F)F
InChIInChI=1S/C15H24F2N2O2/c16-14(17)9-7-5-3-1-2-4-6-8-13-12(10-15(20)21)11-18-19-13/h11,14H,1-10H2,(H,18,19)(H,20,21)
InChIKeyJYGXGJURJGGMFF-UHFFFAOYSA-N
MW302.36 g/mol
LogP3.97
Rot. Bonds12

About 2-[5-(10,10-difluorodecyl)-1H-pyrazol-4-yl]acetic acid

2-[5-(10,10-difluorodecyl)-1H-pyrazol-4-yl]acetic acid (PubChem CID 158205452) has the molecular formula C15H24F2N2O2 and a molecular weight of 302.36 g/mol. Its IUPAC name is 2-[5-(10,10-difluorodecyl)-1H-pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(10,10-difluorodecyl)-1H-pyrazol-4-yl]acetic acid
PubChem CID158205452
Molecular FormulaC15H24F2N2O2
Molecular Weight302.36 g/mol
Exact Mass302.18
IUPAC Name2-[5-(10,10-difluorodecyl)-1H-pyrazol-4-yl]acetic acid
SMILESO=C(O)Cc1cn[nH]c1CCCCCCCCCC(F)F
InChIInChI=1S/C15H24F2N2O2/c16-14(17)9-7-5-3-1-2-4-6-8-13-12(10-15(20)21)11-18-19-13/h11,14H,1-10H2,(H,18,19)(H,20,21)
InChIKeyJYGXGJURJGGMFF-UHFFFAOYSA-N
XLogP3.97
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4,5,6,7-tetrahydro-1H-indazole-6-carboxylic acid
CID 56807087
4,5,6,7-tetrahydro-1H-indazole-7-carboxylic acid
CID 68504449
(RS)-2-amino-(5-cyclohexylmethyl-1-hydroxy-4-pyrazolyl)acetic acid
CID 16739377
(RS)-2-amino-(1-benzyloxy-5-butyl-4-pyrazolyl)acetic acid
CID 44428732
(RS)-2-amino-(1-hydroxy-5-pentyl-4-pyrazolyl)acetic acid
CID 44428733
4,5,6,7-tetrahydro-1H-indazole-4-carboxylic acid
CID 71695302
2-(4,5,6,7-tetrahydro-1H-indazol-7-yl)acetic acid
CID 82409068
2-(4-(2,2-dimethylpropyl)-1H-pyrazol-3-yl)acetic acid
CID 96622066
4,5,6,7-tetrahydro-1H-indazole-7-carboxylic acid hydrochloride
CID 132353812
4-Pentyl-1H-pyrazole-3-carboxylic acid
CID 66853141
2-(3-(trifluoromethyl)-1H-pyrazol-4-yl)acetic acid
CID 55267971
2-(4-bromo-1H-pyrazol-5-yl)-4,4-difluorocyclohexane-1-carboxylic acid
CID 118309347

Frequently Asked Questions

What is the IUPAC name of 2-[5-(10,10-difluorodecyl)-1H-pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[5-(10,10-difluorodecyl)-1H-pyrazol-4-yl]acetic acid (CID 158205452) is 2-[5-(10,10-difluorodecyl)-1H-pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[5-(10,10-difluorodecyl)-1H-pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[5-(10,10-difluorodecyl)-1H-pyrazol-4-yl]acetic acid is O=C(O)Cc1cn[nH]c1CCCCCCCCCC(F)F.
What is the InChIKey of 2-[5-(10,10-difluorodecyl)-1H-pyrazol-4-yl]acetic acid?
The InChIKey is JYGXGJURJGGMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F2N2O2/c16-14(17)9-7-5-3-1-2-4-6-8-13-12(10-15(20)21)11-18-19-13/h11,14H,1-10H2,(H,18,19)(H,20,21).
What are the key properties of 2-[5-(10,10-difluorodecyl)-1H-pyrazol-4-yl]acetic acid?
2-[5-(10,10-difluorodecyl)-1H-pyrazol-4-yl]acetic acid has a molecular weight of 302.36 g/mol, XLogP of 3.97, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(10,10-difluorodecyl)-1H-pyrazol-4-yl]acetic acid is sourced from PubChem (CID 158205452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).