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

C21H22ClN3O3 — CID 11962968

IUPACethyl N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate
SMILESCCOC(=O)Nc1cc(C)n(Cc2cc(Cl)ccc2OCc2ccccc2)n1
InChIInChI=1S/C21H22ClN3O3/c1-3-27-21(26)23-20-11-15(2)25(24-20)13-17-12-18(22)9-10-19(17)28-14-16-7-5-4-6-8-16/h4-12H,3,13-14H2,1-2H3,(H,23,24,26)
InChIKeyKFCBMVMLRRSEHJ-UHFFFAOYSA-N
MW399.88 g/mol
LogP5.04
Rot. Bonds7

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

ethyl N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate (PubChem CID 11962968) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is ethyl N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate
PubChem CID11962968
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC Nameethyl N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate
SMILESCCOC(=O)Nc1cc(C)n(Cc2cc(Cl)ccc2OCc2ccccc2)n1
InChIInChI=1S/C21H22ClN3O3/c1-3-27-21(26)23-20-11-15(2)25(24-20)13-17-12-18(22)9-10-19(17)28-14-16-7-5-4-6-8-16/h4-12H,3,13-14H2,1-2H3,(H,23,24,26)
InChIKeyKFCBMVMLRRSEHJ-UHFFFAOYSA-N
XLogP5.04
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.88
LogP ≤ 55.04
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
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
(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 ethyl N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate?
The IUPAC name of ethyl N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate (CID 11962968) is ethyl N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate.
What is the SMILES notation for ethyl N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate?
The canonical SMILES for ethyl N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate is CCOC(=O)Nc1cc(C)n(Cc2cc(Cl)ccc2OCc2ccccc2)n1.
What is the InChIKey of ethyl N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate?
The InChIKey is KFCBMVMLRRSEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-3-27-21(26)23-20-11-15(2)25(24-20)13-17-12-18(22)9-10-19(17)28-14-16-7-5-4-6-8-16/h4-12H,3,13-14H2,1-2H3,(H,23,24,26).
What are the key properties of ethyl N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate?
ethyl N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate has a molecular weight of 399.88 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate is sourced from PubChem (CID 11962968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).