tert-butyl-[[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]methyl]carbamic acid

C24H28ClN3O3 — CID 68910317

IUPACtert-butyl-[[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]methyl]carbamic acid
SMILESCc1cc(CN(C(=O)O)C(C)(C)C)nn1Cc1cc(Cl)ccc1OCc1ccccc1
InChIInChI=1S/C24H28ClN3O3/c1-17-12-21(15-27(23(29)30)24(2,3)4)26-28(17)14-19-13-20(25)10-11-22(19)31-16-18-8-6-5-7-9-18/h5-13H,14-16H2,1-4H3,(H,29,30)
InChIKeyZDAVEZDBPPFKPW-UHFFFAOYSA-N
MW441.96 g/mol
LogP5.75
Rot. Bonds7

About tert-butyl-[[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]methyl]carbamic acid

tert-butyl-[[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]methyl]carbamic acid (PubChem CID 68910317) has the molecular formula C24H28ClN3O3 and a molecular weight of 441.96 g/mol. Its IUPAC name is tert-butyl-[[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]methyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]methyl]carbamic acid
PubChem CID68910317
Molecular FormulaC24H28ClN3O3
Molecular Weight441.96 g/mol
Exact Mass441.18
IUPAC Nametert-butyl-[[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]methyl]carbamic acid
SMILESCc1cc(CN(C(=O)O)C(C)(C)C)nn1Cc1cc(Cl)ccc1OCc1ccccc1
InChIInChI=1S/C24H28ClN3O3/c1-17-12-21(15-27(23(29)30)24(2,3)4)26-28(17)14-19-13-20(25)10-11-22(19)31-16-18-8-6-5-7-9-18/h5-13H,14-16H2,1-4H3,(H,29,30)
InChIKeyZDAVEZDBPPFKPW-UHFFFAOYSA-N
XLogP5.75
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.96
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]methoxy]benzamide
CID 140539404
[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-propan-2-ylcarbamic acid
CID 68909012
N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3,3-dimethylbutanamide
CID 11963140
1-[[5-chloro-2-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 86688727
N-[1-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]-2-pyridin-2-ylacetamide
CID 11963181
1-[[2-[(4-chlorophenyl)methoxy]-5-fluorophenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11257347
1-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-4-(pyridin-2-ylmethyl)piperazin-2-one;dihydrochloride
CID 158920307
ethyl 1-[[5-chloro-2-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylate
CID 86688726
1-(5-chloro-2-phenylmethoxyphenyl)propan-2-one;hydrochloride
CID 172689166
1-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole
CID 141319425
1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11383800
1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3-(ethoxymethyl)-5-methylpyrazole
CID 143038980

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]methyl]carbamic acid?
The IUPAC name of tert-butyl-[[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]methyl]carbamic acid (CID 68910317) is tert-butyl-[[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]methyl]carbamic acid.
What is the SMILES notation for tert-butyl-[[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]methyl]carbamic acid?
The canonical SMILES for tert-butyl-[[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]methyl]carbamic acid is Cc1cc(CN(C(=O)O)C(C)(C)C)nn1Cc1cc(Cl)ccc1OCc1ccccc1.
What is the InChIKey of tert-butyl-[[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]methyl]carbamic acid?
The InChIKey is ZDAVEZDBPPFKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O3/c1-17-12-21(15-27(23(29)30)24(2,3)4)26-28(17)14-19-13-20(25)10-11-22(19)31-16-18-8-6-5-7-9-18/h5-13H,14-16H2,1-4H3,(H,29,30).
What are the key properties of tert-butyl-[[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]methyl]carbamic acid?
tert-butyl-[[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]methyl]carbamic acid has a molecular weight of 441.96 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]methyl]carbamic acid is sourced from PubChem (CID 68910317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).