3-[(3,4-difluorophenyl)methyl-(1-ethylpyrazole-4-carbonyl)amino]propanoic acid

C16H17F2N3O3 — CID 119208028

IUPAC3-[(3,4-difluorophenyl)methyl-(1-ethylpyrazole-4-carbonyl)amino]propanoic acid
SMILESCCn1cc(C(=O)N(CCC(=O)O)Cc2ccc(F)c(F)c2)cn1
InChIInChI=1S/C16H17F2N3O3/c1-2-21-10-12(8-19-21)16(24)20(6-5-15(22)23)9-11-3-4-13(17)14(18)7-11/h3-4,7-8,10H,2,5-6,9H2,1H3,(H,22,23)
InChIKeyXVBVNRMHMZBIHS-UHFFFAOYSA-N
MW337.33 g/mol
LogP2.30
Rot. Bonds7

About 3-[(3,4-difluorophenyl)methyl-(1-ethylpyrazole-4-carbonyl)amino]propanoic acid

3-[(3,4-difluorophenyl)methyl-(1-ethylpyrazole-4-carbonyl)amino]propanoic acid (PubChem CID 119208028) has the molecular formula C16H17F2N3O3 and a molecular weight of 337.33 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)methyl-(1-ethylpyrazole-4-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)methyl-(1-ethylpyrazole-4-carbonyl)amino]propanoic acid
PubChem CID119208028
Molecular FormulaC16H17F2N3O3
Molecular Weight337.33 g/mol
Exact Mass337.12
IUPAC Name3-[(3,4-difluorophenyl)methyl-(1-ethylpyrazole-4-carbonyl)amino]propanoic acid
SMILESCCn1cc(C(=O)N(CCC(=O)O)Cc2ccc(F)c(F)c2)cn1
InChIInChI=1S/C16H17F2N3O3/c1-2-21-10-12(8-19-21)16(24)20(6-5-15(22)23)9-11-3-4-13(17)14(18)7-11/h3-4,7-8,10H,2,5-6,9H2,1H3,(H,22,23)
InChIKeyXVBVNRMHMZBIHS-UHFFFAOYSA-N
XLogP2.30
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-fluorobenzyl)-1-methyl-1H-pyrazole-4-carboxamide
CID 1502164
1-Benzyl-1H-pyrazole-4-carboxylic acid
CID 6483876
1-ethyl-N-[(4-fluorophenyl)methyl]-1H-pyrazole-4-carboxamide
CID 1225887
N-[(2,6-difluorophenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 168290075
N-(2-fluorobenzyl)-1-methyl-1H-pyrazole-4-carboxamide
CID 1225332
US10617680, Example 11
CID 140929063
1-[(3-fluorophenyl)methyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide
CID 24790670
US10617680, Example 6
CID 135355311
US10617680, Example 26
CID 135355442
US10617680, Example 74
CID 135355268
US10617680, Example 75
CID 135355330
US10617680, Example 13
CID 135355339

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenyl)methyl-(1-ethylpyrazole-4-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[(3,4-difluorophenyl)methyl-(1-ethylpyrazole-4-carbonyl)amino]propanoic acid (CID 119208028) is 3-[(3,4-difluorophenyl)methyl-(1-ethylpyrazole-4-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[(3,4-difluorophenyl)methyl-(1-ethylpyrazole-4-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[(3,4-difluorophenyl)methyl-(1-ethylpyrazole-4-carbonyl)amino]propanoic acid is CCn1cc(C(=O)N(CCC(=O)O)Cc2ccc(F)c(F)c2)cn1.
What is the InChIKey of 3-[(3,4-difluorophenyl)methyl-(1-ethylpyrazole-4-carbonyl)amino]propanoic acid?
The InChIKey is XVBVNRMHMZBIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3O3/c1-2-21-10-12(8-19-21)16(24)20(6-5-15(22)23)9-11-3-4-13(17)14(18)7-11/h3-4,7-8,10H,2,5-6,9H2,1H3,(H,22,23).
What are the key properties of 3-[(3,4-difluorophenyl)methyl-(1-ethylpyrazole-4-carbonyl)amino]propanoic acid?
3-[(3,4-difluorophenyl)methyl-(1-ethylpyrazole-4-carbonyl)amino]propanoic acid has a molecular weight of 337.33 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-difluorophenyl)methyl-(1-ethylpyrazole-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 119208028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).