2-[4-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]pyrazol-1-yl]acetic acid

C14H16F3N5O3 — CID 19500657

IUPAC2-[4-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]pyrazol-1-yl]acetic acid
SMILESCc1cc(C(F)(F)F)nn1CCCNC(=O)c1cnn(CC(=O)O)c1
InChIInChI=1S/C14H16F3N5O3/c1-9-5-11(14(15,16)17)20-22(9)4-2-3-18-13(25)10-6-19-21(7-10)8-12(23)24/h5-7H,2-4,8H2,1H3,(H,18,25)(H,23,24)
InChIKeyUBGZDEJEZJVGDU-UHFFFAOYSA-N
MW359.31 g/mol
LogP1.31
Rot. Bonds7

About 2-[4-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]pyrazol-1-yl]acetic acid

2-[4-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]pyrazol-1-yl]acetic acid (PubChem CID 19500657) has the molecular formula C14H16F3N5O3 and a molecular weight of 359.31 g/mol. Its IUPAC name is 2-[4-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]pyrazol-1-yl]acetic acid
PubChem CID19500657
Molecular FormulaC14H16F3N5O3
Molecular Weight359.31 g/mol
Exact Mass359.12
IUPAC Name2-[4-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]pyrazol-1-yl]acetic acid
SMILESCc1cc(C(F)(F)F)nn1CCCNC(=O)c1cnn(CC(=O)O)c1
InChIInChI=1S/C14H16F3N5O3/c1-9-5-11(14(15,16)17)20-22(9)4-2-3-18-13(25)10-6-19-21(7-10)8-12(23)24/h5-7H,2-4,8H2,1H3,(H,18,25)(H,23,24)
InChIKeyUBGZDEJEZJVGDU-UHFFFAOYSA-N
XLogP1.31
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.31
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-5-methylpyrazol-1-yl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide
CID 19520695
N-[3-(4-chloropyrazol-1-yl)propyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19519261
4-bromo-1-methyl-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481057
N-[3-(5-methylpyrazol-1-yl)propyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19519236
2-[4-[2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethylcarbamoyl]pyrazol-1-yl]acetic acid
CID 19500830
2-(4-bromopyrazol-1-yl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide
CID 19537627
2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide
CID 19516627
N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiophene-2-carboxamide
CID 2225442
5-(4-fluorophenyl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1,2-oxazole-3-carboxamide
CID 19295789
N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxamide
CID 19615406
N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]cyclopentanecarboxamide
CID 35290168
N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19460848

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]pyrazol-1-yl]acetic acid (CID 19500657) is 2-[4-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]pyrazol-1-yl]acetic acid is Cc1cc(C(F)(F)F)nn1CCCNC(=O)c1cnn(CC(=O)O)c1.
What is the InChIKey of 2-[4-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]pyrazol-1-yl]acetic acid?
The InChIKey is UBGZDEJEZJVGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N5O3/c1-9-5-11(14(15,16)17)20-22(9)4-2-3-18-13(25)10-6-19-21(7-10)8-12(23)24/h5-7H,2-4,8H2,1H3,(H,18,25)(H,23,24).
What are the key properties of 2-[4-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]pyrazol-1-yl]acetic acid?
2-[4-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]pyrazol-1-yl]acetic acid has a molecular weight of 359.31 g/mol, XLogP of 1.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 19500657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).