tert-butyl N-methyl-N-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-4-yl]carbamate

C14H16F3N5O2 — CID 122491110

IUPACtert-butyl N-methyl-N-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-4-yl]carbamate
SMILESCN(C(=O)OC(C)(C)C)c1cn(-c2cncnc2)nc1C(F)(F)F
InChIInChI=1S/C14H16F3N5O2/c1-13(2,3)24-12(23)21(4)10-7-22(9-5-18-8-19-6-9)20-11(10)14(15,16)17/h5-8H,1-4H3
InChIKeyPMSLBZGHLDRUSB-UHFFFAOYSA-N
MW343.31 g/mol
LogP3.05
Rot. Bonds2

About tert-butyl N-methyl-N-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-4-yl]carbamate

tert-butyl N-methyl-N-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-4-yl]carbamate (PubChem CID 122491110) has the molecular formula C14H16F3N5O2 and a molecular weight of 343.31 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-4-yl]carbamate
PubChem CID122491110
Molecular FormulaC14H16F3N5O2
Molecular Weight343.31 g/mol
Exact Mass343.13
IUPAC Nametert-butyl N-methyl-N-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-4-yl]carbamate
SMILESCN(C(=O)OC(C)(C)C)c1cn(-c2cncnc2)nc1C(F)(F)F
InChIInChI=1S/C14H16F3N5O2/c1-13(2,3)24-12(23)21(4)10-7-22(9-5-18-8-19-6-9)20-11(10)14(15,16)17/h5-8H,1-4H3
InChIKeyPMSLBZGHLDRUSB-UHFFFAOYSA-N
XLogP3.05
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-4-yl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-4-yl]carbamate (CID 122491110) is tert-butyl N-methyl-N-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-4-yl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-4-yl]carbamate is CN(C(=O)OC(C)(C)C)c1cn(-c2cncnc2)nc1C(F)(F)F.
What is the InChIKey of tert-butyl N-methyl-N-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-4-yl]carbamate?
The InChIKey is PMSLBZGHLDRUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N5O2/c1-13(2,3)24-12(23)21(4)10-7-22(9-5-18-8-19-6-9)20-11(10)14(15,16)17/h5-8H,1-4H3.
What are the key properties of tert-butyl N-methyl-N-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-4-yl]carbamate?
tert-butyl N-methyl-N-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-4-yl]carbamate has a molecular weight of 343.31 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-4-yl]carbamate is sourced from PubChem (CID 122491110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).