3-[[1-(2,4-difluorophenyl)-5-methylpyrazol-3-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid

C15H16F2N4O4 — CID 122093689

IUPAC3-[[1-(2,4-difluorophenyl)-5-methylpyrazol-3-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCc1cc(NC(=O)NCC(C)(O)C(=O)O)nn1-c1ccc(F)cc1F
InChIInChI=1S/C15H16F2N4O4/c1-8-5-12(19-14(24)18-7-15(2,25)13(22)23)20-21(8)11-4-3-9(16)6-10(11)17/h3-6,25H,7H2,1-2H3,(H,22,23)(H2,18,19,20,24)
InChIKeyJBASRZWVQXTFGF-UHFFFAOYSA-N
MW354.31 g/mol
LogP1.42
Rot. Bonds5

About 3-[[1-(2,4-difluorophenyl)-5-methylpyrazol-3-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid

3-[[1-(2,4-difluorophenyl)-5-methylpyrazol-3-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid (PubChem CID 122093689) has the molecular formula C15H16F2N4O4 and a molecular weight of 354.31 g/mol. Its IUPAC name is 3-[[1-(2,4-difluorophenyl)-5-methylpyrazol-3-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[1-(2,4-difluorophenyl)-5-methylpyrazol-3-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid
PubChem CID122093689
Molecular FormulaC15H16F2N4O4
Molecular Weight354.31 g/mol
Exact Mass354.11
IUPAC Name3-[[1-(2,4-difluorophenyl)-5-methylpyrazol-3-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCc1cc(NC(=O)NCC(C)(O)C(=O)O)nn1-c1ccc(F)cc1F
InChIInChI=1S/C15H16F2N4O4/c1-8-5-12(19-14(24)18-7-15(2,25)13(22)23)20-21(8)11-4-3-9(16)6-10(11)17/h3-6,25H,7H2,1-2H3,(H,22,23)(H2,18,19,20,24)
InChIKeyJBASRZWVQXTFGF-UHFFFAOYSA-N
XLogP1.42
TPSA116.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.31
LogP ≤ 51.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(2,4-difluorophenyl)-5-methylpyrazol-3-yl]thiophene-2-carboxamide
CID 42880596
N-[1-(2,4-difluorophenyl)-5-methylpyrazol-3-yl]-2-(4-methylpiperazin-1-yl)benzamide
CID 166210339
3-[(3-bromo-4-fluorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 104780103
3-[(5-bromo-6-methyl-2-pyridinyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122089989
3-[(5-chloro-2-morpholin-4-ylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122074139
1-(2,4-difluorophenyl)-3-(2,3-dihydroxy-2-methylpropyl)urea
CID 66168207
3-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]amino]-2,2-dimethylpropanoic acid
CID 119249379
3-[(5-fluoro-3-pyridinyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 114254271
3-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66177412
1-(2,4-difluorophenyl)-5-methyl-N,N-bis(prop-2-ynyl)pyrazole-3-carboxamide
CID 75387472
N-[1-(2,4-difluorophenyl)-5-methylpyrazol-3-yl]-2-(3-fluoro-2-pyridinyl)spiro[2.2]pentane-2-carboxamide
CID 135316097
3-[(2-fluoro-4-propan-2-yloxyphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122078377

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2,4-difluorophenyl)-5-methylpyrazol-3-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[[1-(2,4-difluorophenyl)-5-methylpyrazol-3-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid (CID 122093689) is 3-[[1-(2,4-difluorophenyl)-5-methylpyrazol-3-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[[1-(2,4-difluorophenyl)-5-methylpyrazol-3-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[[1-(2,4-difluorophenyl)-5-methylpyrazol-3-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid is Cc1cc(NC(=O)NCC(C)(O)C(=O)O)nn1-c1ccc(F)cc1F.
What is the InChIKey of 3-[[1-(2,4-difluorophenyl)-5-methylpyrazol-3-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is JBASRZWVQXTFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N4O4/c1-8-5-12(19-14(24)18-7-15(2,25)13(22)23)20-21(8)11-4-3-9(16)6-10(11)17/h3-6,25H,7H2,1-2H3,(H,22,23)(H2,18,19,20,24).
What are the key properties of 3-[[1-(2,4-difluorophenyl)-5-methylpyrazol-3-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
3-[[1-(2,4-difluorophenyl)-5-methylpyrazol-3-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 354.31 g/mol, XLogP of 1.42, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2,4-difluorophenyl)-5-methylpyrazol-3-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 122093689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).