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

C13H14F3N5O2 — CID 122491109

IUPACtert-butyl N-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cn(-c2cncnc2)nc1C(F)(F)F
InChIInChI=1S/C13H14F3N5O2/c1-12(2,3)23-11(22)19-9-6-21(8-4-17-7-18-5-8)20-10(9)13(14,15)16/h4-7H,1-3H3,(H,19,22)
InChIKeyHEPAUAVELUZULN-UHFFFAOYSA-N
MW329.28 g/mol
LogP3.03
Rot. Bonds2

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

tert-butyl N-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-4-yl]carbamate (PubChem CID 122491109) has the molecular formula C13H14F3N5O2 and a molecular weight of 329.28 g/mol. Its IUPAC name is tert-butyl N-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-4-yl]carbamate
PubChem CID122491109
Molecular FormulaC13H14F3N5O2
Molecular Weight329.28 g/mol
Exact Mass329.11
IUPAC Nametert-butyl N-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cn(-c2cncnc2)nc1C(F)(F)F
InChIInChI=1S/C13H14F3N5O2/c1-12(2,3)23-11(22)19-9-6-21(8-4-17-7-18-5-8)20-10(9)13(14,15)16/h4-7H,1-3H3,(H,19,22)
InChIKeyHEPAUAVELUZULN-UHFFFAOYSA-N
XLogP3.03
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Methyl-1-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-ol
CID 67817055
US11214565, Example D-14
CID 135374481
US11214565, Example D-101
CID 140943313
(r)-t-Butyl 4-(2-chloro-4-((1,5-dimethyl-1h-pyrazol-3-yl)amino)pyrimidin-5-yl)-2-methylpiperazine-1-carboxylate
CID 118485104
tert-butyl N-[2-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-4-methylpyrimidin-5-yl]carbamate
CID 57552032
tert-butyl N-[2-methyl-4-(trifluoromethyl)pyrimidin-5-yl]carbamate
CID 67473887
4-N-methyl-2-N-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidine-2,4,5-triamine
CID 68094425
4-N-methyl-2-N-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidine-2,4,5-triamine
CID 68094429
2-Methyl-1-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-ol
CID 69081986
1-[4-[[4-(Ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropan-2-ol
CID 69083944
1-[4-[[4-(Ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]-2-methylpropan-2-ol
CID 69084762
2-N-(1,5-dimethylpyrazol-4-yl)-4-N-(2,2,2-trifluoroethyl)pyrimidine-2,4,5-triamine
CID 69281467

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-4-yl]carbamate (CID 122491109) is tert-butyl N-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-4-yl]carbamate is CC(C)(C)OC(=O)Nc1cn(-c2cncnc2)nc1C(F)(F)F.
What is the InChIKey of tert-butyl N-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-4-yl]carbamate?
The InChIKey is HEPAUAVELUZULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N5O2/c1-12(2,3)23-11(22)19-9-6-21(8-4-17-7-18-5-8)20-10(9)13(14,15)16/h4-7H,1-3H3,(H,19,22).
What are the key properties of tert-butyl N-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-4-yl]carbamate?
tert-butyl N-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-4-yl]carbamate has a molecular weight of 329.28 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-4-yl]carbamate is sourced from PubChem (CID 122491109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).