(1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamate

C20H25ClF3N3O3 — CID 11963338

IUPAC(1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamate
SMILESCc1cc(NC(=O)OC(C)(C)C(F)(F)F)nn1Cc1cc(Cl)ccc1OCC(C)C
InChIInChI=1S/C20H25ClF3N3O3/c1-12(2)11-29-16-7-6-15(21)9-14(16)10-27-13(3)8-17(26-27)25-18(28)30-19(4,5)20(22,23)24/h6-9,12H,10-11H2,1-5H3,(H,25,26,28)
InChIKeyVTBQYSPDWPXTIL-UHFFFAOYSA-N
MW447.89 g/mol
LogP5.82
Rot. Bonds7

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamate (PubChem CID 11963338) has the molecular formula C20H25ClF3N3O3 and a molecular weight of 447.89 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamate.

Molecular Properties

Compound Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamate
PubChem CID11963338
Molecular FormulaC20H25ClF3N3O3
Molecular Weight447.89 g/mol
Exact Mass447.15
IUPAC Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamate
SMILESCc1cc(NC(=O)OC(C)(C)C(F)(F)F)nn1Cc1cc(Cl)ccc1OCC(C)C
InChIInChI=1S/C20H25ClF3N3O3/c1-12(2)11-29-16-7-6-15(21)9-14(16)10-27-13(3)8-17(26-27)25-18(28)30-19(4,5)20(22,23)24/h6-9,12H,10-11H2,1-5H3,(H,25,26,28)
InChIKeyVTBQYSPDWPXTIL-UHFFFAOYSA-N
XLogP5.82
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.89
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate
CID 11962967
ethyl N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate
CID 11962968
2-methylpropyl N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate
CID 11962969
benzyl N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate
CID 11962970
N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]cyclopentanecarboxamide
CID 11963102
N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]cyclohexanecarboxamide
CID 11963134
N-[1-({5-chloro-2-[(phenylmethyl)oxy]phenyl}methyl)-5-methyl-1H-pyrazol-3-yl]-3,3-dimethylbutanamide
CID 11963140
N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-2-methyl-2-phenylpropanamide
CID 11963176
tert-Butyl (1-(2-(benzyloxy)-5-chlorobenzyl)-5-methyl-1H-pyrazol-3-yl)carbamate
CID 11963255
tert-butyl N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamate
CID 11963296
propan-2-yl N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamate
CID 11963297
pyridin-2-ylmethyl N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate
CID 11963340

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamate?
The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamate (CID 11963338) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamate.
What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamate?
The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamate is Cc1cc(NC(=O)OC(C)(C)C(F)(F)F)nn1Cc1cc(Cl)ccc1OCC(C)C.
What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamate?
The InChIKey is VTBQYSPDWPXTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClF3N3O3/c1-12(2)11-29-16-7-6-15(21)9-14(16)10-27-13(3)8-17(26-27)25-18(28)30-19(4,5)20(22,23)24/h6-9,12H,10-11H2,1-5H3,(H,25,26,28).
What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamate?
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamate has a molecular weight of 447.89 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamate is sourced from PubChem (CID 11963338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).