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

C14H16F3N5O3 — CID 19500224

IUPAC2-[3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]pyrazol-1-yl]acetic acid
SMILESCc1cc(C(F)(F)F)nn1CCCNC(=O)c1ccn(CC(=O)O)n1
InChIInChI=1S/C14H16F3N5O3/c1-9-7-11(14(15,16)17)20-22(9)5-2-4-18-13(25)10-3-6-21(19-10)8-12(23)24/h3,6-7H,2,4-5,8H2,1H3,(H,18,25)(H,23,24)
InChIKeyMHKCJGDFAVUFID-UHFFFAOYSA-N
MW359.31 g/mol
LogP1.31
Rot. Bonds7

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

2-[3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]pyrazol-1-yl]acetic acid (PubChem CID 19500224) has the molecular formula C14H16F3N5O3 and a molecular weight of 359.31 g/mol. Its IUPAC name is 2-[3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]pyrazol-1-yl]acetic acid
PubChem CID19500224
Molecular FormulaC14H16F3N5O3
Molecular Weight359.31 g/mol
Exact Mass359.12
IUPAC Name2-[3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]pyrazol-1-yl]acetic acid
SMILESCc1cc(C(F)(F)F)nn1CCCNC(=O)c1ccn(CC(=O)O)n1
InChIInChI=1S/C14H16F3N5O3/c1-9-7-11(14(15,16)17)20-22(9)5-2-4-18-13(25)10-3-6-21(19-10)8-12(23)24/h3,6-7H,2,4-5,8H2,1H3,(H,18,25)(H,23,24)
InChIKeyMHKCJGDFAVUFID-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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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]pyrazol-1-yl]acetic acid (CID 19500224) is 2-[3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]pyrazol-1-yl]acetic acid is Cc1cc(C(F)(F)F)nn1CCCNC(=O)c1ccn(CC(=O)O)n1.
What is the InChIKey of 2-[3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]pyrazol-1-yl]acetic acid?
The InChIKey is MHKCJGDFAVUFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N5O3/c1-9-7-11(14(15,16)17)20-22(9)5-2-4-18-13(25)10-3-6-21(19-10)8-12(23)24/h3,6-7H,2,4-5,8H2,1H3,(H,18,25)(H,23,24).
What are the key properties of 2-[3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]pyrazol-1-yl]acetic acid?
2-[3-[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-[3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 19500224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).