4-(5-fluoropyrimidin-2-yl)-1-methyl-5-(trihydroxymethyl)pyrazole-3-carboxylic acid

C10H9FN4O5 — CID 176684202

IUPAC4-(5-fluoropyrimidin-2-yl)-1-methyl-5-(trihydroxymethyl)pyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)c(-c2ncc(F)cn2)c1C(O)(O)O
InChIInChI=1S/C10H9FN4O5/c1-15-7(10(18,19)20)5(6(14-15)9(16)17)8-12-2-4(11)3-13-8/h2-3,18-20H,1H3,(H,16,17)
InChIKeyMQZBPMYINMBPPR-UHFFFAOYSA-N
MW284.20 g/mol
LogP-1.20
Rot. Bonds3

About 4-(5-fluoropyrimidin-2-yl)-1-methyl-5-(trihydroxymethyl)pyrazole-3-carboxylic acid

4-(5-fluoropyrimidin-2-yl)-1-methyl-5-(trihydroxymethyl)pyrazole-3-carboxylic acid (PubChem CID 176684202) has the molecular formula C10H9FN4O5 and a molecular weight of 284.20 g/mol. Its IUPAC name is 4-(5-fluoropyrimidin-2-yl)-1-methyl-5-(trihydroxymethyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-(5-fluoropyrimidin-2-yl)-1-methyl-5-(trihydroxymethyl)pyrazole-3-carboxylic acid
PubChem CID176684202
Molecular FormulaC10H9FN4O5
Molecular Weight284.20 g/mol
Exact Mass284.06
IUPAC Name4-(5-fluoropyrimidin-2-yl)-1-methyl-5-(trihydroxymethyl)pyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)c(-c2ncc(F)cn2)c1C(O)(O)O
InChIInChI=1S/C10H9FN4O5/c1-15-7(10(18,19)20)5(6(14-15)9(16)17)8-12-2-4(11)3-13-8/h2-3,18-20H,1H3,(H,16,17)
InChIKeyMQZBPMYINMBPPR-UHFFFAOYSA-N
XLogP-1.20
TPSA141.59 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 5-1.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-methyl-2-(1-methyl-1H-pyrazol-3-yl)pyrimidine-4-carboxylic acid
CID 139023953
4-(5-Fluoro-2-methylpyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid
CID 90383366
4-(5-Fluoro-2-pyrimidinyl)-1-methyl-1H-pyrazole-3-carboxylic acid
CID 127255845
4-Pyrimidin-2-yl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid
CID 130298536
tert-Butyl 4-(5-fluoropyrimidin-2-yl)-1-methyl-1H-pyrazole-3-carboxylate
CID 130298548
4-(5-Fluoropyrimidin-2-yl)-1,5-dimethylpyrazole-3-carboxylic acid
CID 130298557
1-Methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid
CID 130298654
2-(2-Fluoropyrimidin-4-yl)-5-methylpyrazole-3-carboxylic acid
CID 134397423
4-[5-(Difluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-5-carboxylic acid
CID 166129707
4-Fluoro-1-methyl-3-pyrimidin-2-ylpyrazole-5-carboxylic acid
CID 170337408
3-(5-fluoropyrimidin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-2-carboxylic acid
CID 176181751
2-[1-(5-Fluoropyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetic acid
CID 104606534

Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoropyrimidin-2-yl)-1-methyl-5-(trihydroxymethyl)pyrazole-3-carboxylic acid?
The IUPAC name of 4-(5-fluoropyrimidin-2-yl)-1-methyl-5-(trihydroxymethyl)pyrazole-3-carboxylic acid (CID 176684202) is 4-(5-fluoropyrimidin-2-yl)-1-methyl-5-(trihydroxymethyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-(5-fluoropyrimidin-2-yl)-1-methyl-5-(trihydroxymethyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 4-(5-fluoropyrimidin-2-yl)-1-methyl-5-(trihydroxymethyl)pyrazole-3-carboxylic acid is Cn1nc(C(=O)O)c(-c2ncc(F)cn2)c1C(O)(O)O.
What is the InChIKey of 4-(5-fluoropyrimidin-2-yl)-1-methyl-5-(trihydroxymethyl)pyrazole-3-carboxylic acid?
The InChIKey is MQZBPMYINMBPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN4O5/c1-15-7(10(18,19)20)5(6(14-15)9(16)17)8-12-2-4(11)3-13-8/h2-3,18-20H,1H3,(H,16,17).
What are the key properties of 4-(5-fluoropyrimidin-2-yl)-1-methyl-5-(trihydroxymethyl)pyrazole-3-carboxylic acid?
4-(5-fluoropyrimidin-2-yl)-1-methyl-5-(trihydroxymethyl)pyrazole-3-carboxylic acid has a molecular weight of 284.20 g/mol, XLogP of -1.20, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoropyrimidin-2-yl)-1-methyl-5-(trihydroxymethyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 176684202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).