tert-butyl N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamate

C20H28ClN3O3 — CID 11963296

IUPACtert-butyl N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamate
SMILESCc1cc(NC(=O)OC(C)(C)C)nn1Cc1cc(Cl)ccc1OCC(C)C
InChIInChI=1S/C20H28ClN3O3/c1-13(2)12-26-17-8-7-16(21)10-15(17)11-24-14(3)9-18(23-24)22-19(25)27-20(4,5)6/h7-10,13H,11-12H2,1-6H3,(H,22,23,25)
InChIKeyYAKVXXDJGHXKCC-UHFFFAOYSA-N
MW393.92 g/mol
LogP5.28
Rot. Bonds6

About tert-butyl N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamate

tert-butyl N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamate (PubChem CID 11963296) has the molecular formula C20H28ClN3O3 and a molecular weight of 393.92 g/mol. Its IUPAC name is tert-butyl N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamate
PubChem CID11963296
Molecular FormulaC20H28ClN3O3
Molecular Weight393.92 g/mol
Exact Mass393.18
IUPAC Nametert-butyl N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamate
SMILESCc1cc(NC(=O)OC(C)(C)C)nn1Cc1cc(Cl)ccc1OCC(C)C
InChIInChI=1S/C20H28ClN3O3/c1-13(2)12-26-17-8-7-16(21)10-15(17)11-24-14(3)9-18(23-24)22-19(25)27-20(4,5)6/h7-10,13H,11-12H2,1-6H3,(H,22,23,25)
InChIKeyYAKVXXDJGHXKCC-UHFFFAOYSA-N
XLogP5.28
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.92
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-(pyrrolidin-1-ylmethyl)benzamide;hydrochloride
CID 44568596
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
propan-2-yl N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamate
CID 11963297
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamate
CID 11963338

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamate (CID 11963296) is tert-butyl N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamate is Cc1cc(NC(=O)OC(C)(C)C)nn1Cc1cc(Cl)ccc1OCC(C)C.
What is the InChIKey of tert-butyl N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamate?
The InChIKey is YAKVXXDJGHXKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN3O3/c1-13(2)12-26-17-8-7-16(21)10-15(17)11-24-14(3)9-18(23-24)22-19(25)27-20(4,5)6/h7-10,13H,11-12H2,1-6H3,(H,22,23,25).
What are the key properties of tert-butyl N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamate?
tert-butyl N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamate has a molecular weight of 393.92 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamate is sourced from PubChem (CID 11963296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).