3-[3-[[1-methyl-3-(oxolan-2-yl)pyrazol-5-yl]carbamoylamino]phenyl]propanoic acid

C18H22N4O4 — CID 122092032

IUPAC3-[3-[[1-methyl-3-(oxolan-2-yl)pyrazol-5-yl]carbamoylamino]phenyl]propanoic acid
SMILESCn1nc(C2CCCO2)cc1NC(=O)Nc1cccc(CCC(=O)O)c1
InChIInChI=1S/C18H22N4O4/c1-22-16(11-14(21-22)15-6-3-9-26-15)20-18(25)19-13-5-2-4-12(10-13)7-8-17(23)24/h2,4-5,10-11,15H,3,6-9H2,1H3,(H,23,24)(H2,19,20,25)
InChIKeyNWUDWDRIIJQPQC-UHFFFAOYSA-N
MW358.40 g/mol
LogP2.93
Rot. Bonds6

About 3-[3-[[1-methyl-3-(oxolan-2-yl)pyrazol-5-yl]carbamoylamino]phenyl]propanoic acid

3-[3-[[1-methyl-3-(oxolan-2-yl)pyrazol-5-yl]carbamoylamino]phenyl]propanoic acid (PubChem CID 122092032) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is 3-[3-[[1-methyl-3-(oxolan-2-yl)pyrazol-5-yl]carbamoylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[1-methyl-3-(oxolan-2-yl)pyrazol-5-yl]carbamoylamino]phenyl]propanoic acid
PubChem CID122092032
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Name3-[3-[[1-methyl-3-(oxolan-2-yl)pyrazol-5-yl]carbamoylamino]phenyl]propanoic acid
SMILESCn1nc(C2CCCO2)cc1NC(=O)Nc1cccc(CCC(=O)O)c1
InChIInChI=1S/C18H22N4O4/c1-22-16(11-14(21-22)15-6-3-9-26-15)20-18(25)19-13-5-2-4-12(10-13)7-8-17(23)24/h2,4-5,10-11,15H,3,6-9H2,1H3,(H,23,24)(H2,19,20,25)
InChIKeyNWUDWDRIIJQPQC-UHFFFAOYSA-N
XLogP2.93
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[(3-cyclopropyl-1-methylpyrazol-5-yl)carbamoylamino]phenyl]propanoic acid
CID 122094646
3-[3-(oxolan-2-ylmethylcarbamoylamino)phenyl]propanoic acid
CID 115340590
3-[3-[(2-methyl-1,2,4-triazol-3-yl)carbamoylamino]phenyl]propanoic acid
CID 115341020
3-[3-[[4-(cyclopentylcarbamoyl)phenyl]carbamoylamino]phenyl]propanoic acid
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3-[3-[[4-(oxolan-3-yl)phenyl]carbamoylamino]phenyl]propanoic acid
CID 122094327
3-[3-[[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoylamino]phenyl]propanoic acid
CID 122089961
3-[3-[2-(2-methylpyrazol-3-yl)propanoylamino]phenyl]propanoic acid
CID 122111322
3-[3-(azepane-1-carbonylamino)phenyl]propanoic acid
CID 115339440
3-[3-[(1-methyl-2,3-dihydroindol-6-yl)carbamoylamino]phenyl]propanoic acid
CID 122088927
3-[3-(tert-butylcarbamoylamino)phenyl]propanoic acid
CID 115339448
3-[3-[[(2R,3R)-2-pyridin-4-yloxolane-3-carbonyl]amino]phenyl]propanoic acid
CID 138045892
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-methyl-3-(oxolan-2-yl)pyrazol-5-yl]carbamoylamino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[1-methyl-3-(oxolan-2-yl)pyrazol-5-yl]carbamoylamino]phenyl]propanoic acid (CID 122092032) is 3-[3-[[1-methyl-3-(oxolan-2-yl)pyrazol-5-yl]carbamoylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[1-methyl-3-(oxolan-2-yl)pyrazol-5-yl]carbamoylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[1-methyl-3-(oxolan-2-yl)pyrazol-5-yl]carbamoylamino]phenyl]propanoic acid is Cn1nc(C2CCCO2)cc1NC(=O)Nc1cccc(CCC(=O)O)c1.
What is the InChIKey of 3-[3-[[1-methyl-3-(oxolan-2-yl)pyrazol-5-yl]carbamoylamino]phenyl]propanoic acid?
The InChIKey is NWUDWDRIIJQPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-22-16(11-14(21-22)15-6-3-9-26-15)20-18(25)19-13-5-2-4-12(10-13)7-8-17(23)24/h2,4-5,10-11,15H,3,6-9H2,1H3,(H,23,24)(H2,19,20,25).
What are the key properties of 3-[3-[[1-methyl-3-(oxolan-2-yl)pyrazol-5-yl]carbamoylamino]phenyl]propanoic acid?
3-[3-[[1-methyl-3-(oxolan-2-yl)pyrazol-5-yl]carbamoylamino]phenyl]propanoic acid has a molecular weight of 358.40 g/mol, XLogP of 2.93, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[1-methyl-3-(oxolan-2-yl)pyrazol-5-yl]carbamoylamino]phenyl]propanoic acid is sourced from PubChem (CID 122092032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).