benzyl 4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]piperazine-1-carboxylate

C22H21F3N4O2 — CID 23014202

IUPACbenzyl 4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(c2cc(C(F)(F)F)nn2-c2ccccc2)CC1
InChIInChI=1S/C22H21F3N4O2/c23-22(24,25)19-15-20(29(26-19)18-9-5-2-6-10-18)27-11-13-28(14-12-27)21(30)31-16-17-7-3-1-4-8-17/h1-10,15H,11-14,16H2
InChIKeyKNYREEFFFBBZAA-UHFFFAOYSA-N
MW430.43 g/mol
LogP4.35
Rot. Bonds4

About benzyl 4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]piperazine-1-carboxylate

benzyl 4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]piperazine-1-carboxylate (PubChem CID 23014202) has the molecular formula C22H21F3N4O2 and a molecular weight of 430.43 g/mol. Its IUPAC name is benzyl 4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]piperazine-1-carboxylate
PubChem CID23014202
Molecular FormulaC22H21F3N4O2
Molecular Weight430.43 g/mol
Exact Mass430.16
IUPAC Namebenzyl 4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(c2cc(C(F)(F)F)nn2-c2ccccc2)CC1
InChIInChI=1S/C22H21F3N4O2/c23-22(24,25)19-15-20(29(26-19)18-9-5-2-6-10-18)27-11-13-28(14-12-27)21(30)31-16-17-7-3-1-4-8-17/h1-10,15H,11-14,16H2
InChIKeyKNYREEFFFBBZAA-UHFFFAOYSA-N
XLogP4.35
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate
CID 133397603
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl aziridine-1-carboxylate;silane
CID 158496499
pyridin-4-ylmethyl 4-phenylpiperazine-1-carboxylate
CID 44511304
benzyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate
CID 54123735
1-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]piperazine
CID 23014217
benzyl 4-[2-(trifluoromethyl)benzoyl]piperazine-1-carboxylate
CID 108569496
benzyl 4-(2-hydroxyphenyl)piperazine-1-carboxylate
CID 19034142
benzyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate
CID 133397558
benzyl 4-[4-nitro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 130303006
benzyl 4-(2-aminophenyl)piperazine-1-carboxylate
CID 118318710
benzyl 4-(2,2,4-trifluoro-3-oxobutanoyl)piperazine-1-carboxylate
CID 87446866

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]piperazine-1-carboxylate (CID 23014202) is benzyl 4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]piperazine-1-carboxylate is O=C(OCc1ccccc1)N1CCN(c2cc(C(F)(F)F)nn2-c2ccccc2)CC1.
What is the InChIKey of benzyl 4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]piperazine-1-carboxylate?
The InChIKey is KNYREEFFFBBZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O2/c23-22(24,25)19-15-20(29(26-19)18-9-5-2-6-10-18)27-11-13-28(14-12-27)21(30)31-16-17-7-3-1-4-8-17/h1-10,15H,11-14,16H2.
What are the key properties of benzyl 4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]piperazine-1-carboxylate?
benzyl 4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]piperazine-1-carboxylate has a molecular weight of 430.43 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 23014202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).