N-[(4-acetylmorpholin-2-yl)methyl]-1-(difluoromethyl)pyrazole-3-carboxamide

C12H16F2N4O3 — CID 118779540

IUPACN-[(4-acetylmorpholin-2-yl)methyl]-1-(difluoromethyl)pyrazole-3-carboxamide
SMILESCC(=O)N1CCOC(CNC(=O)c2ccn(C(F)F)n2)C1
InChIInChI=1S/C12H16F2N4O3/c1-8(19)17-4-5-21-9(7-17)6-15-11(20)10-2-3-18(16-10)12(13)14/h2-3,9,12H,4-7H2,1H3,(H,15,20)
InChIKeyXZTRLHBOBMUXMA-UHFFFAOYSA-N
MW302.28 g/mol
LogP0.26
Rot. Bonds4

About N-[(4-acetylmorpholin-2-yl)methyl]-1-(difluoromethyl)pyrazole-3-carboxamide

N-[(4-acetylmorpholin-2-yl)methyl]-1-(difluoromethyl)pyrazole-3-carboxamide (PubChem CID 118779540) has the molecular formula C12H16F2N4O3 and a molecular weight of 302.28 g/mol. Its IUPAC name is N-[(4-acetylmorpholin-2-yl)methyl]-1-(difluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(4-acetylmorpholin-2-yl)methyl]-1-(difluoromethyl)pyrazole-3-carboxamide
PubChem CID118779540
Molecular FormulaC12H16F2N4O3
Molecular Weight302.28 g/mol
Exact Mass302.12
IUPAC NameN-[(4-acetylmorpholin-2-yl)methyl]-1-(difluoromethyl)pyrazole-3-carboxamide
SMILESCC(=O)N1CCOC(CNC(=O)c2ccn(C(F)F)n2)C1
InChIInChI=1S/C12H16F2N4O3/c1-8(19)17-4-5-21-9(7-17)6-15-11(20)10-2-3-18(16-10)12(13)14/h2-3,9,12H,4-7H2,1H3,(H,15,20)
InChIKeyXZTRLHBOBMUXMA-UHFFFAOYSA-N
XLogP0.26
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-acetylmorpholin-2-yl)methyl]-1-(difluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of N-[(4-acetylmorpholin-2-yl)methyl]-1-(difluoromethyl)pyrazole-3-carboxamide (CID 118779540) is N-[(4-acetylmorpholin-2-yl)methyl]-1-(difluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[(4-acetylmorpholin-2-yl)methyl]-1-(difluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[(4-acetylmorpholin-2-yl)methyl]-1-(difluoromethyl)pyrazole-3-carboxamide is CC(=O)N1CCOC(CNC(=O)c2ccn(C(F)F)n2)C1.
What is the InChIKey of N-[(4-acetylmorpholin-2-yl)methyl]-1-(difluoromethyl)pyrazole-3-carboxamide?
The InChIKey is XZTRLHBOBMUXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N4O3/c1-8(19)17-4-5-21-9(7-17)6-15-11(20)10-2-3-18(16-10)12(13)14/h2-3,9,12H,4-7H2,1H3,(H,15,20).
What are the key properties of N-[(4-acetylmorpholin-2-yl)methyl]-1-(difluoromethyl)pyrazole-3-carboxamide?
N-[(4-acetylmorpholin-2-yl)methyl]-1-(difluoromethyl)pyrazole-3-carboxamide has a molecular weight of 302.28 g/mol, XLogP of 0.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-acetylmorpholin-2-yl)methyl]-1-(difluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 118779540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).