3-[3-[[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoylamino]phenyl]propanoic acid

C16H17F3N4O3 — CID 122089961

IUPAC3-[3-[[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoylamino]phenyl]propanoic acid
SMILESCc1c(C(F)(F)F)nn(C)c1NC(=O)Nc1cccc(CCC(=O)O)c1
InChIInChI=1S/C16H17F3N4O3/c1-9-13(16(17,18)19)22-23(2)14(9)21-15(26)20-11-5-3-4-10(8-11)6-7-12(24)25/h3-5,8H,6-7H2,1-2H3,(H,24,25)(H2,20,21,26)
InChIKeyKZICMTQCEIIHAB-UHFFFAOYSA-N
MW370.33 g/mol
LogP3.41
Rot. Bonds5

About 3-[3-[[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoylamino]phenyl]propanoic acid

3-[3-[[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoylamino]phenyl]propanoic acid (PubChem CID 122089961) has the molecular formula C16H17F3N4O3 and a molecular weight of 370.33 g/mol. Its IUPAC name is 3-[3-[[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoylamino]phenyl]propanoic acid
PubChem CID122089961
Molecular FormulaC16H17F3N4O3
Molecular Weight370.33 g/mol
Exact Mass370.13
IUPAC Name3-[3-[[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoylamino]phenyl]propanoic acid
SMILESCc1c(C(F)(F)F)nn(C)c1NC(=O)Nc1cccc(CCC(=O)O)c1
InChIInChI=1S/C16H17F3N4O3/c1-9-13(16(17,18)19)22-23(2)14(9)21-15(26)20-11-5-3-4-10(8-11)6-7-12(24)25/h3-5,8H,6-7H2,1-2H3,(H,24,25)(H2,20,21,26)
InChIKeyKZICMTQCEIIHAB-UHFFFAOYSA-N
XLogP3.41
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.33
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[(2-methyl-1,2,4-triazol-3-yl)carbamoylamino]phenyl]propanoic acid
CID 115341020
3-[3-[[2-methyl-3-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]phenyl]propanoic acid
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3-[3-[(3-cyclopropyl-1-methylpyrazol-5-yl)carbamoylamino]phenyl]propanoic acid
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3-[3-(tert-butylcarbamoylamino)phenyl]propanoic acid
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3-[3-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]carbamoylamino]phenyl]propanoic acid
CID 122091143
3-[3-[(2,4,6-trimethyl-3-pyridinyl)carbamoylamino]phenyl]propanoic acid
CID 122093877
3-[3-[[3-(tert-butylcarbamoyl)phenyl]carbamoylamino]phenyl]propanoic acid
CID 122076648
1-[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-[2-hydroxy-2-(2-methylpyrazol-3-yl)ethyl]urea
CID 138028291
3-[3-[(3-propan-2-yloxyphenyl)carbamoylamino]phenyl]propanoic acid
CID 122094772
3-[3-[[1-methyl-3-(oxolan-2-yl)pyrazol-5-yl]carbamoylamino]phenyl]propanoic acid
CID 122092032
3-[3-[(1-methyl-2,3-dihydroindol-6-yl)carbamoylamino]phenyl]propanoic acid
CID 122088927
3-[3-(2,2-difluoroethylcarbamoylamino)phenyl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoylamino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoylamino]phenyl]propanoic acid (CID 122089961) is 3-[3-[[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoylamino]phenyl]propanoic acid is Cc1c(C(F)(F)F)nn(C)c1NC(=O)Nc1cccc(CCC(=O)O)c1.
What is the InChIKey of 3-[3-[[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoylamino]phenyl]propanoic acid?
The InChIKey is KZICMTQCEIIHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O3/c1-9-13(16(17,18)19)22-23(2)14(9)21-15(26)20-11-5-3-4-10(8-11)6-7-12(24)25/h3-5,8H,6-7H2,1-2H3,(H,24,25)(H2,20,21,26).
What are the key properties of 3-[3-[[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoylamino]phenyl]propanoic acid?
3-[3-[[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoylamino]phenyl]propanoic acid has a molecular weight of 370.33 g/mol, XLogP of 3.41, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoylamino]phenyl]propanoic acid is sourced from PubChem (CID 122089961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).