3-[(2,3-difluorophenyl)methylamino]-1H-pyrazole-5-carboxylic acid

C11H9F2N3O2 — CID 19624686

IUPAC3-[(2,3-difluorophenyl)methylamino]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(NCc2cccc(F)c2F)n[nH]1
InChIInChI=1S/C11H9F2N3O2/c12-7-3-1-2-6(10(7)13)5-14-9-4-8(11(17)18)15-16-9/h1-4H,5H2,(H,17,18)(H2,14,15,16)
InChIKeyDMPYCOCSGHMHJY-UHFFFAOYSA-N
MW253.21 g/mol
LogP2.00
Rot. Bonds4

About 3-[(2,3-difluorophenyl)methylamino]-1H-pyrazole-5-carboxylic acid

3-[(2,3-difluorophenyl)methylamino]-1H-pyrazole-5-carboxylic acid (PubChem CID 19624686) has the molecular formula C11H9F2N3O2 and a molecular weight of 253.21 g/mol. Its IUPAC name is 3-[(2,3-difluorophenyl)methylamino]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(2,3-difluorophenyl)methylamino]-1H-pyrazole-5-carboxylic acid
PubChem CID19624686
Molecular FormulaC11H9F2N3O2
Molecular Weight253.21 g/mol
Exact Mass253.07
IUPAC Name3-[(2,3-difluorophenyl)methylamino]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(NCc2cccc(F)c2F)n[nH]1
InChIInChI=1S/C11H9F2N3O2/c12-7-3-1-2-6(10(7)13)5-14-9-4-8(11(17)18)15-16-9/h1-4H,5H2,(H,17,18)(H2,14,15,16)
InChIKeyDMPYCOCSGHMHJY-UHFFFAOYSA-N
XLogP2.00
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.21
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-fluorophenyl)methylamino]-1H-pyrazole-5-carboxylic acid
CID 19624681
3-[[2-(2-fluorophenoxy)acetyl]amino]-1H-pyrazole-5-carboxylic acid
CID 64527861
3-[[2-(2-methylphenyl)acetyl]amino]-1H-pyrazole-5-carboxylic acid
CID 64528831
3-[4-[(2,3-difluorophenyl)methyl]piperidine-1-carbonyl]-1H-pyrazole-5-carboxylic acid
CID 166299782
4-[(2,3-difluorophenyl)methylamino]-1-methylpyrazole-3-carboxylic acid
CID 19624785
N-[3-[(2,3-difluorophenyl)methylamino]phenyl]acetamide
CID 43425139
3-[(6-fluoropyridine-2-carbonyl)amino]-1H-pyrazole-5-carboxylic acid
CID 115496461
4-bromo-N-[(2,3-difluorophenyl)methyl]-2,6-difluoroaniline
CID 65469109
3-[(2,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxylic acid
CID 64526287
3-[(3,4-difluorobenzoyl)amino]-1H-pyrazole-5-carboxylic acid
CID 64523704
[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
CID 19515184
3-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-1H-pyrazole-5-carboxylic acid
CID 64526690

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-difluorophenyl)methylamino]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-[(2,3-difluorophenyl)methylamino]-1H-pyrazole-5-carboxylic acid (CID 19624686) is 3-[(2,3-difluorophenyl)methylamino]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[(2,3-difluorophenyl)methylamino]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[(2,3-difluorophenyl)methylamino]-1H-pyrazole-5-carboxylic acid is O=C(O)c1cc(NCc2cccc(F)c2F)n[nH]1.
What is the InChIKey of 3-[(2,3-difluorophenyl)methylamino]-1H-pyrazole-5-carboxylic acid?
The InChIKey is DMPYCOCSGHMHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N3O2/c12-7-3-1-2-6(10(7)13)5-14-9-4-8(11(17)18)15-16-9/h1-4H,5H2,(H,17,18)(H2,14,15,16).
What are the key properties of 3-[(2,3-difluorophenyl)methylamino]-1H-pyrazole-5-carboxylic acid?
3-[(2,3-difluorophenyl)methylamino]-1H-pyrazole-5-carboxylic acid has a molecular weight of 253.21 g/mol, XLogP of 2.00, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-difluorophenyl)methylamino]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 19624686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).