methyl 5-[[1-(2,2-difluoroethyl)pyrazol-3-yl]carbamoyl]pyridine-3-carboxylate

C13H12F2N4O3 — CID 71905723

IUPACmethyl 5-[[1-(2,2-difluoroethyl)pyrazol-3-yl]carbamoyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(C(=O)Nc2ccn(CC(F)F)n2)c1
InChIInChI=1S/C13H12F2N4O3/c1-22-13(21)9-4-8(5-16-6-9)12(20)17-11-2-3-19(18-11)7-10(14)15/h2-6,10H,7H2,1H3,(H,17,18,20)
InChIKeyFCXFWWDUMJCATG-UHFFFAOYSA-N
MW310.26 g/mol
LogP1.58
Rot. Bonds5

About methyl 5-[[1-(2,2-difluoroethyl)pyrazol-3-yl]carbamoyl]pyridine-3-carboxylate

methyl 5-[[1-(2,2-difluoroethyl)pyrazol-3-yl]carbamoyl]pyridine-3-carboxylate (PubChem CID 71905723) has the molecular formula C13H12F2N4O3 and a molecular weight of 310.26 g/mol. Its IUPAC name is methyl 5-[[1-(2,2-difluoroethyl)pyrazol-3-yl]carbamoyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[1-(2,2-difluoroethyl)pyrazol-3-yl]carbamoyl]pyridine-3-carboxylate
PubChem CID71905723
Molecular FormulaC13H12F2N4O3
Molecular Weight310.26 g/mol
Exact Mass310.09
IUPAC Namemethyl 5-[[1-(2,2-difluoroethyl)pyrazol-3-yl]carbamoyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(C(=O)Nc2ccn(CC(F)F)n2)c1
InChIInChI=1S/C13H12F2N4O3/c1-22-13(21)9-4-8(5-16-6-9)12(20)17-11-2-3-19(18-11)7-10(14)15/h2-6,10H,7H2,1H3,(H,17,18,20)
InChIKeyFCXFWWDUMJCATG-UHFFFAOYSA-N
XLogP1.58
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.26
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]benzoate
CID 19285180
(2S)-2-amino-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]propanamide
CID 119341236
methyl 3-[[1-[2-(ethylamino)-2-oxoethyl]pyrazol-3-yl]carbamoyl]benzoate
CID 75370267
dimethyl pyridine-3,5-dicarboxylate;hydrochloride
CID 67354449
N-(1-ethylpyrazol-3-yl)pyridine-3-carboxamide
CID 35286222
4-(difluoromethoxy)-3-methoxy-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286821
3,4-dimethoxy-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286906
5-bromo-N-(1-methylpyrazol-3-yl)pyridine-3-carboxamide
CID 18152573
1-(2,2-difluoroethyl)-N-propan-2-ylpyrazol-3-amine
CID 115921015
methyl 4-[[1-(2-pyridin-2-ylethyl)pyrazol-3-yl]carbamoyl]benzoate
CID 49496908
3-bromo-N-(1-ethylpyrazol-3-yl)-4-fluorobenzamide
CID 114251537
N-[1-(2,2-difluoroethyl)pyrazol-3-yl]-5-pyridin-2-yl-1H-pyrazole-4-carboxamide
CID 154863063

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[1-(2,2-difluoroethyl)pyrazol-3-yl]carbamoyl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[[1-(2,2-difluoroethyl)pyrazol-3-yl]carbamoyl]pyridine-3-carboxylate (CID 71905723) is methyl 5-[[1-(2,2-difluoroethyl)pyrazol-3-yl]carbamoyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[[1-(2,2-difluoroethyl)pyrazol-3-yl]carbamoyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[[1-(2,2-difluoroethyl)pyrazol-3-yl]carbamoyl]pyridine-3-carboxylate is COC(=O)c1cncc(C(=O)Nc2ccn(CC(F)F)n2)c1.
What is the InChIKey of methyl 5-[[1-(2,2-difluoroethyl)pyrazol-3-yl]carbamoyl]pyridine-3-carboxylate?
The InChIKey is FCXFWWDUMJCATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N4O3/c1-22-13(21)9-4-8(5-16-6-9)12(20)17-11-2-3-19(18-11)7-10(14)15/h2-6,10H,7H2,1H3,(H,17,18,20).
What are the key properties of methyl 5-[[1-(2,2-difluoroethyl)pyrazol-3-yl]carbamoyl]pyridine-3-carboxylate?
methyl 5-[[1-(2,2-difluoroethyl)pyrazol-3-yl]carbamoyl]pyridine-3-carboxylate has a molecular weight of 310.26 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[1-(2,2-difluoroethyl)pyrazol-3-yl]carbamoyl]pyridine-3-carboxylate is sourced from PubChem (CID 71905723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).