2-methylpropyl N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate

C23H26ClN3O3 — CID 11962969

IUPAC2-methylpropyl N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate
SMILESCc1cc(NC(=O)OCC(C)C)nn1Cc1cc(Cl)ccc1OCc1ccccc1
InChIInChI=1S/C23H26ClN3O3/c1-16(2)14-30-23(28)25-22-11-17(3)27(26-22)13-19-12-20(24)9-10-21(19)29-15-18-7-5-4-6-8-18/h4-12,16H,13-15H2,1-3H3,(H,25,26,28)
InChIKeyFUOTYLXOGMRCOF-UHFFFAOYSA-N
MW427.93 g/mol
LogP5.68
Rot. Bonds8

About 2-methylpropyl N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate

2-methylpropyl N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate (PubChem CID 11962969) has the molecular formula C23H26ClN3O3 and a molecular weight of 427.93 g/mol. Its IUPAC name is 2-methylpropyl N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate
PubChem CID11962969
Molecular FormulaC23H26ClN3O3
Molecular Weight427.93 g/mol
Exact Mass427.17
IUPAC Name2-methylpropyl N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate
SMILESCc1cc(NC(=O)OCC(C)C)nn1Cc1cc(Cl)ccc1OCc1ccccc1
InChIInChI=1S/C23H26ClN3O3/c1-16(2)14-30-23(28)25-22-11-17(3)27(26-22)13-19-12-20(24)9-10-21(19)29-15-18-7-5-4-6-8-18/h4-12,16H,13-15H2,1-3H3,(H,25,26,28)
InChIKeyFUOTYLXOGMRCOF-UHFFFAOYSA-N
XLogP5.68
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.93
LogP ≤ 55.68
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
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
(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 2-methylpropyl N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate?
The IUPAC name of 2-methylpropyl N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate (CID 11962969) is 2-methylpropyl N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate?
The canonical SMILES for 2-methylpropyl N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate is Cc1cc(NC(=O)OCC(C)C)nn1Cc1cc(Cl)ccc1OCc1ccccc1.
What is the InChIKey of 2-methylpropyl N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate?
The InChIKey is FUOTYLXOGMRCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O3/c1-16(2)14-30-23(28)25-22-11-17(3)27(26-22)13-19-12-20(24)9-10-21(19)29-15-18-7-5-4-6-8-18/h4-12,16H,13-15H2,1-3H3,(H,25,26,28).
What are the key properties of 2-methylpropyl N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate?
2-methylpropyl N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate has a molecular weight of 427.93 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate is sourced from PubChem (CID 11962969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).