2-[5-[[4-(difluoromethoxy)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid

C14H13F2N3O4 — CID 19487633

IUPAC2-[5-[[4-(difluoromethoxy)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1nccc1C(=O)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C14H13F2N3O4/c1-8(13(21)22)19-11(6-7-17-19)12(20)18-9-2-4-10(5-3-9)23-14(15)16/h2-8,14H,1H3,(H,18,20)(H,21,22)
InChIKeyYBRXBHKENZNSBY-UHFFFAOYSA-N
MW325.27 g/mol
LogP2.38
Rot. Bonds6

About 2-[5-[[4-(difluoromethoxy)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid

2-[5-[[4-(difluoromethoxy)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid (PubChem CID 19487633) has the molecular formula C14H13F2N3O4 and a molecular weight of 325.27 g/mol. Its IUPAC name is 2-[5-[[4-(difluoromethoxy)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[5-[[4-(difluoromethoxy)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid
PubChem CID19487633
Molecular FormulaC14H13F2N3O4
Molecular Weight325.27 g/mol
Exact Mass325.09
IUPAC Name2-[5-[[4-(difluoromethoxy)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1nccc1C(=O)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C14H13F2N3O4/c1-8(13(21)22)19-11(6-7-17-19)12(20)18-9-2-4-10(5-3-9)23-14(15)16/h2-8,14H,1H3,(H,18,20)(H,21,22)
InChIKeyYBRXBHKENZNSBY-UHFFFAOYSA-N
XLogP2.38
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.27
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-ethyl-N-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 892441
4-bromo-1-ethyl-N-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 4450244
4-bromo-N-(2-methoxyphenyl)-1-methyl-1H-pyrazole-5-carboxamide
CID 891892
N-(3-methoxyphenyl)-1-methyl-1H-pyrazole-3-carboxamide
CID 903366
3-(2-Methoxy-phenylcarbamoyl)-pyrazole-1-carboxylic acid butyl ester
CID 654121
4-bromo-1-ethyl-N-(4-methoxyphenyl)-1H-pyrazole-3-carboxamide
CID 973635
4-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}phenyl 1-methyl-1H-pyrazole-5-carboxylate
CID 3242528
1-(2-(pyridin-4-yl)ethyl)-N-(4-(trifluoromethoxy)phenyl)-1H-pyrazole-5-carboxamide
CID 44431899
4-Amino-2-methyl-2H-pyrazole-3-carboxylic acid (4-methoxy-phenyl)-amide
CID 913152
4-bromo-N-(4-ethoxyphenyl)-1-methyl-1H-pyrazole-3-carboxamide
CID 659584
4-bromo-1-ethyl-N-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-5-carboxamide
CID 1315659
US10023559, Example 17
CID 118903343

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-(difluoromethoxy)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 2-[5-[[4-(difluoromethoxy)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid (CID 19487633) is 2-[5-[[4-(difluoromethoxy)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[5-[[4-(difluoromethoxy)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 2-[5-[[4-(difluoromethoxy)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid is CC(C(=O)O)n1nccc1C(=O)Nc1ccc(OC(F)F)cc1.
What is the InChIKey of 2-[5-[[4-(difluoromethoxy)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid?
The InChIKey is YBRXBHKENZNSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2N3O4/c1-8(13(21)22)19-11(6-7-17-19)12(20)18-9-2-4-10(5-3-9)23-14(15)16/h2-8,14H,1H3,(H,18,20)(H,21,22).
What are the key properties of 2-[5-[[4-(difluoromethoxy)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid?
2-[5-[[4-(difluoromethoxy)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid has a molecular weight of 325.27 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[4-(difluoromethoxy)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 19487633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).