3-[3-[1-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ylcarbamoyl]pyrazol-1-yl]propanoic acid

C14H16F3N5O3 — CID 19470499

IUPAC3-[3-[1-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ylcarbamoyl]pyrazol-1-yl]propanoic acid
SMILESCC(Cn1ccc(C(F)(F)F)n1)NC(=O)c1ccn(CCC(=O)O)n1
InChIInChI=1S/C14H16F3N5O3/c1-9(8-22-6-3-11(20-22)14(15,16)17)18-13(25)10-2-5-21(19-10)7-4-12(23)24/h2-3,5-6,9H,4,7-8H2,1H3,(H,18,25)(H,23,24)
InChIKeyIHZWWMUHIZMKSN-UHFFFAOYSA-N
MW359.31 g/mol
LogP1.39
Rot. Bonds7

About 3-[3-[1-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ylcarbamoyl]pyrazol-1-yl]propanoic acid

3-[3-[1-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ylcarbamoyl]pyrazol-1-yl]propanoic acid (PubChem CID 19470499) has the molecular formula C14H16F3N5O3 and a molecular weight of 359.31 g/mol. Its IUPAC name is 3-[3-[1-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ylcarbamoyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[1-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ylcarbamoyl]pyrazol-1-yl]propanoic acid
PubChem CID19470499
Molecular FormulaC14H16F3N5O3
Molecular Weight359.31 g/mol
Exact Mass359.12
IUPAC Name3-[3-[1-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ylcarbamoyl]pyrazol-1-yl]propanoic acid
SMILESCC(Cn1ccc(C(F)(F)F)n1)NC(=O)c1ccn(CCC(=O)O)n1
InChIInChI=1S/C14H16F3N5O3/c1-9(8-22-6-3-11(20-22)14(15,16)17)18-13(25)10-2-5-21(19-10)7-4-12(23)24/h2-3,5-6,9H,4,7-8H2,1H3,(H,18,25)(H,23,24)
InChIKeyIHZWWMUHIZMKSN-UHFFFAOYSA-N
XLogP1.39
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 ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-(trifluoromethyl)pyrazol-1-yl]propanoic acid
CID 19576809
3-[3-[1-(4-propan-2-ylphenyl)ethylcarbamoyl]pyrazol-1-yl]propanoic acid
CID 19506544
2-[3-[1-(3-methylpyrazol-1-yl)propan-2-ylcarbamoyl]pyrazol-1-yl]acetic acid
CID 19502021
1-[2-oxo-2-[1-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ylamino]ethyl]pyrazole-4-carboxylic acid
CID 19502844
3-[3-[1-(1,3-dimethylpyrazol-4-yl)ethylcarbamoyl]pyrazol-1-yl]propanoic acid
CID 19623636
3-[3-[1-(1,5-dimethylpyrazol-4-yl)ethylcarbamoyl]pyrazol-1-yl]propanoic acid
CID 19623630
2-ethyl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]butanamide
CID 90588535
3-[3-[3-(dimethylamino)propylcarbamoyl]pyrazol-1-yl]propanoic acid
CID 19506557
N,N-dimethyl-1-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-amine
CID 162611382
6-[3-(trifluoromethyl)pyrazol-1-yl]hexan-3-one
CID 106801647
3-[3-[(4-methylphenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19506568
4-methyl-5-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]pentanoic acid
CID 82009604

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ylcarbamoyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[3-[1-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ylcarbamoyl]pyrazol-1-yl]propanoic acid (CID 19470499) is 3-[3-[1-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ylcarbamoyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-[1-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ylcarbamoyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[3-[1-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ylcarbamoyl]pyrazol-1-yl]propanoic acid is CC(Cn1ccc(C(F)(F)F)n1)NC(=O)c1ccn(CCC(=O)O)n1.
What is the InChIKey of 3-[3-[1-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ylcarbamoyl]pyrazol-1-yl]propanoic acid?
The InChIKey is IHZWWMUHIZMKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N5O3/c1-9(8-22-6-3-11(20-22)14(15,16)17)18-13(25)10-2-5-21(19-10)7-4-12(23)24/h2-3,5-6,9H,4,7-8H2,1H3,(H,18,25)(H,23,24).
What are the key properties of 3-[3-[1-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ylcarbamoyl]pyrazol-1-yl]propanoic acid?
3-[3-[1-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ylcarbamoyl]pyrazol-1-yl]propanoic acid has a molecular weight of 359.31 g/mol, XLogP of 1.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ylcarbamoyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 19470499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).