N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide

C13H16F2N4O2 — CID 107482758

IUPACN-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide
SMILESCn1ncc(C(=O)N(CCO)CC(F)F)c1-n1cccc1
InChIInChI=1S/C13H16F2N4O2/c1-17-12(18-4-2-3-5-18)10(8-16-17)13(21)19(6-7-20)9-11(14)15/h2-5,8,11,20H,6-7,9H2,1H3
InChIKeyOMKIWPHFRBPVNT-UHFFFAOYSA-N
MW298.29 g/mol
LogP0.91
Rot. Bonds6

About N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide

N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide (PubChem CID 107482758) has the molecular formula C13H16F2N4O2 and a molecular weight of 298.29 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide
PubChem CID107482758
Molecular FormulaC13H16F2N4O2
Molecular Weight298.29 g/mol
Exact Mass298.12
IUPAC NameN-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide
SMILESCn1ncc(C(=O)N(CCO)CC(F)F)c1-n1cccc1
InChIInChI=1S/C13H16F2N4O2/c1-17-12(18-4-2-3-5-18)10(8-16-17)13(21)19(6-7-20)9-11(14)15/h2-5,8,11,20H,6-7,9H2,1H3
InChIKeyOMKIWPHFRBPVNT-UHFFFAOYSA-N
XLogP0.91
TPSA63.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide?
The IUPAC name of N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide (CID 107482758) is N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide?
The canonical SMILES for N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide is Cn1ncc(C(=O)N(CCO)CC(F)F)c1-n1cccc1.
What is the InChIKey of N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide?
The InChIKey is OMKIWPHFRBPVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N4O2/c1-17-12(18-4-2-3-5-18)10(8-16-17)13(21)19(6-7-20)9-11(14)15/h2-5,8,11,20H,6-7,9H2,1H3.
What are the key properties of N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide?
N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide has a molecular weight of 298.29 g/mol, XLogP of 0.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide is sourced from PubChem (CID 107482758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).