3-[3-[[3-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]carbamoylamino]phenyl]propanoic acid

C18H22F2N4O3 — CID 122088610

IUPAC3-[3-[[3-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]carbamoylamino]phenyl]propanoic acid
SMILESCC(C)Cn1cc(NC(=O)Nc2cccc(CCC(=O)O)c2)c(C(F)F)n1
InChIInChI=1S/C18H22F2N4O3/c1-11(2)9-24-10-14(16(23-24)17(19)20)22-18(27)21-13-5-3-4-12(8-13)6-7-15(25)26/h3-5,8,10-11,17H,6-7,9H2,1-2H3,(H,25,26)(H2,21,22,27)
InChIKeyUXMQAWRBUSGDMD-UHFFFAOYSA-N
MW380.40 g/mol
LogP4.14
Rot. Bonds8

About 3-[3-[[3-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]carbamoylamino]phenyl]propanoic acid

3-[3-[[3-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]carbamoylamino]phenyl]propanoic acid (PubChem CID 122088610) has the molecular formula C18H22F2N4O3 and a molecular weight of 380.40 g/mol. Its IUPAC name is 3-[3-[[3-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]carbamoylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[3-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]carbamoylamino]phenyl]propanoic acid
PubChem CID122088610
Molecular FormulaC18H22F2N4O3
Molecular Weight380.40 g/mol
Exact Mass380.17
IUPAC Name3-[3-[[3-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]carbamoylamino]phenyl]propanoic acid
SMILESCC(C)Cn1cc(NC(=O)Nc2cccc(CCC(=O)O)c2)c(C(F)F)n1
InChIInChI=1S/C18H22F2N4O3/c1-11(2)9-24-10-14(16(23-24)17(19)20)22-18(27)21-13-5-3-4-12(8-13)6-7-15(25)26/h3-5,8,10-11,17H,6-7,9H2,1-2H3,(H,25,26)(H2,21,22,27)
InChIKeyUXMQAWRBUSGDMD-UHFFFAOYSA-N
XLogP4.14
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[3-[[3-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]carbamoylamino]phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-[[1-(3-methylbutyl)-5-propan-2-ylpyrazol-4-yl]carbamoylamino]phenyl]propanoic acid
CID 122091522
3-[3-[(3-propan-2-yloxyphenyl)carbamoylamino]phenyl]propanoic acid
CID 122094772
3-[3-(2,2-difluoroethylcarbamoylamino)phenyl]propanoic acid
CID 113303949
3-[3-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]propanoic acid
CID 115339337
3-[3-[[2-(1,1,1-trifluoropropan-2-yloxy)phenyl]carbamoylamino]phenyl]propanoic acid
CID 122093645
3-[3-[(2-phenylacetyl)amino]phenyl]propanoic acid
CID 28759682
3-[3-[[2-(1-propan-2-yltetrazol-5-yl)phenyl]carbamoylamino]phenyl]propanoic acid
CID 122089674
3-[3-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]carbamoylamino]phenyl]propanoic acid
CID 122091143
3-[3-(tert-butylcarbamoylamino)phenyl]propanoic acid
CID 115339448
3-[3-[(2-methyl-1,2,4-triazol-3-yl)carbamoylamino]phenyl]propanoic acid
CID 115341020
3-[3-[(2,4,6-trimethyl-3-pyridinyl)carbamoylamino]phenyl]propanoic acid
CID 122093877
3-[3-[[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoylamino]phenyl]propanoic acid
CID 122089961

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]carbamoylamino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[3-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]carbamoylamino]phenyl]propanoic acid (CID 122088610) is 3-[3-[[3-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]carbamoylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[3-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]carbamoylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[3-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]carbamoylamino]phenyl]propanoic acid is CC(C)Cn1cc(NC(=O)Nc2cccc(CCC(=O)O)c2)c(C(F)F)n1.
What is the InChIKey of 3-[3-[[3-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]carbamoylamino]phenyl]propanoic acid?
The InChIKey is UXMQAWRBUSGDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N4O3/c1-11(2)9-24-10-14(16(23-24)17(19)20)22-18(27)21-13-5-3-4-12(8-13)6-7-15(25)26/h3-5,8,10-11,17H,6-7,9H2,1-2H3,(H,25,26)(H2,21,22,27).
What are the key properties of 3-[3-[[3-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]carbamoylamino]phenyl]propanoic acid?
3-[3-[[3-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]carbamoylamino]phenyl]propanoic acid has a molecular weight of 380.40 g/mol, XLogP of 4.14, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[3-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]carbamoylamino]phenyl]propanoic acid is sourced from PubChem (CID 122088610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).