3-[3-[[1-(3-methylbutyl)-5-propan-2-ylpyrazol-4-yl]carbamoylamino]phenyl]propanoic acid

C21H30N4O3 — CID 122091522

IUPAC3-[3-[[1-(3-methylbutyl)-5-propan-2-ylpyrazol-4-yl]carbamoylamino]phenyl]propanoic acid
SMILESCC(C)CCn1ncc(NC(=O)Nc2cccc(CCC(=O)O)c2)c1C(C)C
InChIInChI=1S/C21H30N4O3/c1-14(2)10-11-25-20(15(3)4)18(13-22-25)24-21(28)23-17-7-5-6-16(12-17)8-9-19(26)27/h5-7,12-15H,8-11H2,1-4H3,(H,26,27)(H2,23,24,28)
InChIKeyUIFCVICYNHCZDS-UHFFFAOYSA-N
MW386.50 g/mol
LogP4.71
Rot. Bonds9

About 3-[3-[[1-(3-methylbutyl)-5-propan-2-ylpyrazol-4-yl]carbamoylamino]phenyl]propanoic acid

3-[3-[[1-(3-methylbutyl)-5-propan-2-ylpyrazol-4-yl]carbamoylamino]phenyl]propanoic acid (PubChem CID 122091522) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is 3-[3-[[1-(3-methylbutyl)-5-propan-2-ylpyrazol-4-yl]carbamoylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[1-(3-methylbutyl)-5-propan-2-ylpyrazol-4-yl]carbamoylamino]phenyl]propanoic acid
PubChem CID122091522
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Name3-[3-[[1-(3-methylbutyl)-5-propan-2-ylpyrazol-4-yl]carbamoylamino]phenyl]propanoic acid
SMILESCC(C)CCn1ncc(NC(=O)Nc2cccc(CCC(=O)O)c2)c1C(C)C
InChIInChI=1S/C21H30N4O3/c1-14(2)10-11-25-20(15(3)4)18(13-22-25)24-21(28)23-17-7-5-6-16(12-17)8-9-19(26)27/h5-7,12-15H,8-11H2,1-4H3,(H,26,27)(H2,23,24,28)
InChIKeyUIFCVICYNHCZDS-UHFFFAOYSA-N
XLogP4.71
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[2-(2-methylpyrazol-3-yl)propanoylamino]phenyl]propanoic acid
CID 122111322
3-[3-[(2-methyl-1,2,4-triazol-3-yl)carbamoylamino]phenyl]propanoic acid
CID 115341020
3-[3-[[3-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]carbamoylamino]phenyl]propanoic acid
CID 122088610
3-[3-[(3-propan-2-yloxyphenyl)carbamoylamino]phenyl]propanoic acid
CID 122094772
3-[3-[[2-(1-propan-2-yltetrazol-5-yl)phenyl]carbamoylamino]phenyl]propanoic acid
CID 122089674
3-[3-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]propanoic acid
CID 115339337
3-[3-[(3-cyclopropyl-1-methylpyrazol-5-yl)carbamoylamino]phenyl]propanoic acid
CID 122094646
3-[3-(4-methylpentylamino)phenyl]propanoic acid
CID 122044389
3-[3-(tert-butylcarbamoylamino)phenyl]propanoic acid
CID 115339448
3-[3-[(2,4,6-trimethyl-3-pyridinyl)carbamoylamino]phenyl]propanoic acid
CID 122093877
4-[[1-(3-methylbutyl)-5-propan-2-ylpyrazol-4-yl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122091517
3-[3-[(4-cyclopropyl-2-methylpyrimidin-5-yl)carbamoylamino]phenyl]propanoic acid
CID 122092517

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[1-(3-methylbutyl)-5-propan-2-ylpyrazol-4-yl]carbamoylamino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[1-(3-methylbutyl)-5-propan-2-ylpyrazol-4-yl]carbamoylamino]phenyl]propanoic acid (CID 122091522) is 3-[3-[[1-(3-methylbutyl)-5-propan-2-ylpyrazol-4-yl]carbamoylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[1-(3-methylbutyl)-5-propan-2-ylpyrazol-4-yl]carbamoylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[1-(3-methylbutyl)-5-propan-2-ylpyrazol-4-yl]carbamoylamino]phenyl]propanoic acid is CC(C)CCn1ncc(NC(=O)Nc2cccc(CCC(=O)O)c2)c1C(C)C.
What is the InChIKey of 3-[3-[[1-(3-methylbutyl)-5-propan-2-ylpyrazol-4-yl]carbamoylamino]phenyl]propanoic acid?
The InChIKey is UIFCVICYNHCZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-14(2)10-11-25-20(15(3)4)18(13-22-25)24-21(28)23-17-7-5-6-16(12-17)8-9-19(26)27/h5-7,12-15H,8-11H2,1-4H3,(H,26,27)(H2,23,24,28).
What are the key properties of 3-[3-[[1-(3-methylbutyl)-5-propan-2-ylpyrazol-4-yl]carbamoylamino]phenyl]propanoic acid?
3-[3-[[1-(3-methylbutyl)-5-propan-2-ylpyrazol-4-yl]carbamoylamino]phenyl]propanoic acid has a molecular weight of 386.50 g/mol, XLogP of 4.71, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[1-(3-methylbutyl)-5-propan-2-ylpyrazol-4-yl]carbamoylamino]phenyl]propanoic acid is sourced from PubChem (CID 122091522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).