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

C12H20F2N4O2 — CID 107256073

IUPACtert-butyl N-[4-[(1,1-difluoropropan-2-ylamino)methyl]-1H-pyrazol-5-yl]carbamate
SMILESCC(NCc1cn[nH]c1NC(=O)OC(C)(C)C)C(F)F
InChIInChI=1S/C12H20F2N4O2/c1-7(9(13)14)15-5-8-6-16-18-10(8)17-11(19)20-12(2,3)4/h6-7,9,15H,5H2,1-4H3,(H2,16,17,18,19)
InChIKeyZVBBRCIFLACFDA-UHFFFAOYSA-N
MW290.31 g/mol
LogP2.50
Rot. Bonds5

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

tert-butyl N-[4-[(1,1-difluoropropan-2-ylamino)methyl]-1H-pyrazol-5-yl]carbamate (PubChem CID 107256073) has the molecular formula C12H20F2N4O2 and a molecular weight of 290.31 g/mol. Its IUPAC name is tert-butyl N-[4-[(1,1-difluoropropan-2-ylamino)methyl]-1H-pyrazol-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(1,1-difluoropropan-2-ylamino)methyl]-1H-pyrazol-5-yl]carbamate
PubChem CID107256073
Molecular FormulaC12H20F2N4O2
Molecular Weight290.31 g/mol
Exact Mass290.16
IUPAC Nametert-butyl N-[4-[(1,1-difluoropropan-2-ylamino)methyl]-1H-pyrazol-5-yl]carbamate
SMILESCC(NCc1cn[nH]c1NC(=O)OC(C)(C)C)C(F)F
InChIInChI=1S/C12H20F2N4O2/c1-7(9(13)14)15-5-8-6-16-18-10(8)17-11(19)20-12(2,3)4/h6-7,9,15H,5H2,1-4H3,(H2,16,17,18,19)
InChIKeyZVBBRCIFLACFDA-UHFFFAOYSA-N
XLogP2.50
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(1,1-difluoropropan-2-ylamino)methyl]-1H-pyrazol-5-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[(1,1-difluoropropan-2-ylamino)methyl]-1H-pyrazol-5-yl]carbamate (CID 107256073) is tert-butyl N-[4-[(1,1-difluoropropan-2-ylamino)methyl]-1H-pyrazol-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(1,1-difluoropropan-2-ylamino)methyl]-1H-pyrazol-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(1,1-difluoropropan-2-ylamino)methyl]-1H-pyrazol-5-yl]carbamate is CC(NCc1cn[nH]c1NC(=O)OC(C)(C)C)C(F)F.
What is the InChIKey of tert-butyl N-[4-[(1,1-difluoropropan-2-ylamino)methyl]-1H-pyrazol-5-yl]carbamate?
The InChIKey is ZVBBRCIFLACFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2N4O2/c1-7(9(13)14)15-5-8-6-16-18-10(8)17-11(19)20-12(2,3)4/h6-7,9,15H,5H2,1-4H3,(H2,16,17,18,19).
What are the key properties of tert-butyl N-[4-[(1,1-difluoropropan-2-ylamino)methyl]-1H-pyrazol-5-yl]carbamate?
tert-butyl N-[4-[(1,1-difluoropropan-2-ylamino)methyl]-1H-pyrazol-5-yl]carbamate has a molecular weight of 290.31 g/mol, XLogP of 2.50, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(1,1-difluoropropan-2-ylamino)methyl]-1H-pyrazol-5-yl]carbamate is sourced from PubChem (CID 107256073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).