tert-butyl N-[4-[(1,1-difluoropropan-2-ylamino)methyl]-1-methylpyrazol-5-yl]carbamate

C13H22F2N4O2 — CID 107256319

IUPACtert-butyl N-[4-[(1,1-difluoropropan-2-ylamino)methyl]-1-methylpyrazol-5-yl]carbamate
SMILESCC(NCc1cnn(C)c1NC(=O)OC(C)(C)C)C(F)F
InChIInChI=1S/C13H22F2N4O2/c1-8(10(14)15)16-6-9-7-17-19(5)11(9)18-12(20)21-13(2,3)4/h7-8,10,16H,6H2,1-5H3,(H,18,20)
InChIKeyHBONUCFLCBMPKU-UHFFFAOYSA-N
MW304.34 g/mol
LogP2.51
Rot. Bonds5

About tert-butyl N-[4-[(1,1-difluoropropan-2-ylamino)methyl]-1-methylpyrazol-5-yl]carbamate

tert-butyl N-[4-[(1,1-difluoropropan-2-ylamino)methyl]-1-methylpyrazol-5-yl]carbamate (PubChem CID 107256319) has the molecular formula C13H22F2N4O2 and a molecular weight of 304.34 g/mol. Its IUPAC name is tert-butyl N-[4-[(1,1-difluoropropan-2-ylamino)methyl]-1-methylpyrazol-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(1,1-difluoropropan-2-ylamino)methyl]-1-methylpyrazol-5-yl]carbamate
PubChem CID107256319
Molecular FormulaC13H22F2N4O2
Molecular Weight304.34 g/mol
Exact Mass304.17
IUPAC Nametert-butyl N-[4-[(1,1-difluoropropan-2-ylamino)methyl]-1-methylpyrazol-5-yl]carbamate
SMILESCC(NCc1cnn(C)c1NC(=O)OC(C)(C)C)C(F)F
InChIInChI=1S/C13H22F2N4O2/c1-8(10(14)15)16-6-9-7-17-19(5)11(9)18-12(20)21-13(2,3)4/h7-8,10,16H,6H2,1-5H3,(H,18,20)
InChIKeyHBONUCFLCBMPKU-UHFFFAOYSA-N
XLogP2.51
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(1,1-difluoropropan-2-ylamino)methyl]-1-methylpyrazol-5-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[(1,1-difluoropropan-2-ylamino)methyl]-1-methylpyrazol-5-yl]carbamate (CID 107256319) is tert-butyl N-[4-[(1,1-difluoropropan-2-ylamino)methyl]-1-methylpyrazol-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(1,1-difluoropropan-2-ylamino)methyl]-1-methylpyrazol-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(1,1-difluoropropan-2-ylamino)methyl]-1-methylpyrazol-5-yl]carbamate is CC(NCc1cnn(C)c1NC(=O)OC(C)(C)C)C(F)F.
What is the InChIKey of tert-butyl N-[4-[(1,1-difluoropropan-2-ylamino)methyl]-1-methylpyrazol-5-yl]carbamate?
The InChIKey is HBONUCFLCBMPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F2N4O2/c1-8(10(14)15)16-6-9-7-17-19(5)11(9)18-12(20)21-13(2,3)4/h7-8,10,16H,6H2,1-5H3,(H,18,20).
What are the key properties of tert-butyl N-[4-[(1,1-difluoropropan-2-ylamino)methyl]-1-methylpyrazol-5-yl]carbamate?
tert-butyl N-[4-[(1,1-difluoropropan-2-ylamino)methyl]-1-methylpyrazol-5-yl]carbamate has a molecular weight of 304.34 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(1,1-difluoropropan-2-ylamino)methyl]-1-methylpyrazol-5-yl]carbamate is sourced from PubChem (CID 107256319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).