1,1,1-trifluoropropan-2-yl 4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxylate

C14H21F3N4O2 — CID 118098568

IUPAC1,1,1-trifluoropropan-2-yl 4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxylate
SMILESCc1nn(C)cc1CN1CCN(C(=O)OC(C)C(F)(F)F)CC1
InChIInChI=1S/C14H21F3N4O2/c1-10-12(8-19(3)18-10)9-20-4-6-21(7-5-20)13(22)23-11(2)14(15,16)17/h8,11H,4-7,9H2,1-3H3
InChIKeyUCLKDDXTARQFJW-UHFFFAOYSA-N
MW334.34 g/mol
LogP1.93
Rot. Bonds3

About 1,1,1-trifluoropropan-2-yl 4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxylate

1,1,1-trifluoropropan-2-yl 4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxylate (PubChem CID 118098568) has the molecular formula C14H21F3N4O2 and a molecular weight of 334.34 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl 4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name1,1,1-trifluoropropan-2-yl 4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxylate
PubChem CID118098568
Molecular FormulaC14H21F3N4O2
Molecular Weight334.34 g/mol
Exact Mass334.16
IUPAC Name1,1,1-trifluoropropan-2-yl 4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxylate
SMILESCc1nn(C)cc1CN1CCN(C(=O)OC(C)C(F)(F)F)CC1
InChIInChI=1S/C14H21F3N4O2/c1-10-12(8-19(3)18-10)9-20-4-6-21(7-5-20)13(22)23-11(2)14(15,16)17/h8,11H,4-7,9H2,1-3H3
InChIKeyUCLKDDXTARQFJW-UHFFFAOYSA-N
XLogP1.93
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[[3-(1-acetylpiperidin-4-yl)-1-methylpyrazol-4-yl]methyl]piperazine-1-carboxylate
CID 155526799
tert-butyl 3-(aminomethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 71305923
tert-butyl 3-((methylamino)methyl)-4H,5H,6H,7H-pyrazolo(1,5-a)pyrazine-5-carboxylate
CID 132398472
methyl 3-[(3S)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-3-methylpiperazin-1-yl]propanoate
CID 97818996
tert-butyl (2R)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-2-methylpiperazine-1-carboxylate
CID 99606833
N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-(2-oxopiperazin-1-yl)acetamide
CID 138001505
tert-butyl N-[(2S)-3-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]-2-hydroxypropyl]-N-methylcarbamate
CID 171359209
tert-Butyl (3S)-3-{[3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}piperazine-1-carboxylate
CID 57744184
tert-Butyl 2-(2-fluoro-2-methylpropyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5(2H)-carboxylate
CID 68268584
tert-butyl 3-{[(3R,5S)-3,5-dimethyl-4-(trifluoroacetyl)piperazin-1-yl]methyl}-1H-pyrazole-1-carboxylate
CID 86625259
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[(4-bromo-2-methylpyrazol-3-yl)methyl]piperazine-1-carboxylate
CID 89682605
Tert-butyl 4-[2-[4-(chloromethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazine-1-carboxylate
CID 91342117

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropropan-2-yl 4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of 1,1,1-trifluoropropan-2-yl 4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxylate (CID 118098568) is 1,1,1-trifluoropropan-2-yl 4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for 1,1,1-trifluoropropan-2-yl 4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for 1,1,1-trifluoropropan-2-yl 4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxylate is Cc1nn(C)cc1CN1CCN(C(=O)OC(C)C(F)(F)F)CC1.
What is the InChIKey of 1,1,1-trifluoropropan-2-yl 4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxylate?
The InChIKey is UCLKDDXTARQFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N4O2/c1-10-12(8-19(3)18-10)9-20-4-6-21(7-5-20)13(22)23-11(2)14(15,16)17/h8,11H,4-7,9H2,1-3H3.
What are the key properties of 1,1,1-trifluoropropan-2-yl 4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxylate?
1,1,1-trifluoropropan-2-yl 4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxylate has a molecular weight of 334.34 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropropan-2-yl 4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 118098568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).