4-(aminomethyl)-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]oxane-4-carboxamide

C12H18F2N4O2 — CID 120936549

IUPAC4-(aminomethyl)-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]oxane-4-carboxamide
SMILESNCC1(C(=O)Nc2ccn(CC(F)F)n2)CCOCC1
InChIInChI=1S/C12H18F2N4O2/c13-9(14)7-18-4-1-10(17-18)16-11(19)12(8-15)2-5-20-6-3-12/h1,4,9H,2-3,5-8,15H2,(H,16,17,19)
InChIKeyUQLXRCRPPYMQRY-UHFFFAOYSA-N
MW288.30 g/mol
LogP0.84
Rot. Bonds5

About 4-(aminomethyl)-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]oxane-4-carboxamide

4-(aminomethyl)-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]oxane-4-carboxamide (PubChem CID 120936549) has the molecular formula C12H18F2N4O2 and a molecular weight of 288.30 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]oxane-4-carboxamide
PubChem CID120936549
Molecular FormulaC12H18F2N4O2
Molecular Weight288.30 g/mol
Exact Mass288.14
IUPAC Name4-(aminomethyl)-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]oxane-4-carboxamide
SMILESNCC1(C(=O)Nc2ccn(CC(F)F)n2)CCOCC1
InChIInChI=1S/C12H18F2N4O2/c13-9(14)7-18-4-1-10(17-18)16-11(19)12(8-15)2-5-20-6-3-12/h1,4,9H,2-3,5-8,15H2,(H,16,17,19)
InChIKeyUQLXRCRPPYMQRY-UHFFFAOYSA-N
XLogP0.84
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]oxane-4-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]oxane-4-carboxamide (CID 120936549) is 4-(aminomethyl)-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]oxane-4-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]oxane-4-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]oxane-4-carboxamide is NCC1(C(=O)Nc2ccn(CC(F)F)n2)CCOCC1.
What is the InChIKey of 4-(aminomethyl)-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]oxane-4-carboxamide?
The InChIKey is UQLXRCRPPYMQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N4O2/c13-9(14)7-18-4-1-10(17-18)16-11(19)12(8-15)2-5-20-6-3-12/h1,4,9H,2-3,5-8,15H2,(H,16,17,19).
What are the key properties of 4-(aminomethyl)-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]oxane-4-carboxamide?
4-(aminomethyl)-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]oxane-4-carboxamide has a molecular weight of 288.30 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]oxane-4-carboxamide is sourced from PubChem (CID 120936549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).