[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-(2-trimethylsilylethyl)carbamic acid

C21H32ClN3O3Si — CID 68908599

IUPAC[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-(2-trimethylsilylethyl)carbamic acid
SMILESCc1cc(N(CC[Si](C)(C)C)C(=O)O)nn1Cc1cc(Cl)ccc1OCC(C)C
InChIInChI=1S/C21H32ClN3O3Si/c1-15(2)14-28-19-8-7-18(22)12-17(19)13-25-16(3)11-20(23-25)24(21(26)27)9-10-29(4,5)6/h7-8,11-12,15H,9-10,13-14H2,1-6H3,(H,26,27)
InChIKeyWFCNGYDWKMXMOF-UHFFFAOYSA-N
MW438.04 g/mol
LogP5.75
Rot. Bonds9

About [1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-(2-trimethylsilylethyl)carbamic acid

[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-(2-trimethylsilylethyl)carbamic acid (PubChem CID 68908599) has the molecular formula C21H32ClN3O3Si and a molecular weight of 438.04 g/mol. Its IUPAC name is [1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-(2-trimethylsilylethyl)carbamic acid.

Molecular Properties

Compound Name[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-(2-trimethylsilylethyl)carbamic acid
PubChem CID68908599
Molecular FormulaC21H32ClN3O3Si
Molecular Weight438.04 g/mol
Exact Mass437.19
IUPAC Name[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-(2-trimethylsilylethyl)carbamic acid
SMILESCc1cc(N(CC[Si](C)(C)C)C(=O)O)nn1Cc1cc(Cl)ccc1OCC(C)C
InChIInChI=1S/C21H32ClN3O3Si/c1-15(2)14-28-19-8-7-18(22)12-17(19)13-25-16(3)11-20(23-25)24(21(26)27)9-10-29(4,5)6/h7-8,11-12,15H,9-10,13-14H2,1-6H3,(H,26,27)
InChIKeyWFCNGYDWKMXMOF-UHFFFAOYSA-N
XLogP5.75
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.04
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

N-[1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-N-(2-trimethylsilylethyl)carbamate
CID 86634592
sodium 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazole-3-carboxylate
CID 23696344
(1-propylpiperidin-4-yl) N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-N-methylcarbamate;hydrochloride
CID 86634598
[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-propan-2-ylcarbamic acid
CID 68909012
1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-[4-(hydroxymethyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 44568665
1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazole-3-carbonyl chloride
CID 87620376
1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]pyrazole-3-carboxamide;hydrochloride
CID 44568757
N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-[1-(2-methylpropylamino)ethyl]benzamide;hydrochloride
CID 44568629
[1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]-(piperidin-4-ylmethyl)carbamic acid;hydrochloride
CID 68908566
3-[4-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-oxopiperazin-1-yl]propanamide;hydrochloride
CID 68910714
N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-(ethylaminomethyl)-2-fluorobenzamide;hydrochloride
CID 68911995
[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-(2-methylpropoxy)phenyl]methanol
CID 23159864

Frequently Asked Questions

What is the IUPAC name of [1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-(2-trimethylsilylethyl)carbamic acid?
The IUPAC name of [1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-(2-trimethylsilylethyl)carbamic acid (CID 68908599) is [1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-(2-trimethylsilylethyl)carbamic acid.
What is the SMILES notation for [1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-(2-trimethylsilylethyl)carbamic acid?
The canonical SMILES for [1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-(2-trimethylsilylethyl)carbamic acid is Cc1cc(N(CC[Si](C)(C)C)C(=O)O)nn1Cc1cc(Cl)ccc1OCC(C)C.
What is the InChIKey of [1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-(2-trimethylsilylethyl)carbamic acid?
The InChIKey is WFCNGYDWKMXMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32ClN3O3Si/c1-15(2)14-28-19-8-7-18(22)12-17(19)13-25-16(3)11-20(23-25)24(21(26)27)9-10-29(4,5)6/h7-8,11-12,15H,9-10,13-14H2,1-6H3,(H,26,27).
What are the key properties of [1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-(2-trimethylsilylethyl)carbamic acid?
[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-(2-trimethylsilylethyl)carbamic acid has a molecular weight of 438.04 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-(2-trimethylsilylethyl)carbamic acid is sourced from PubChem (CID 68908599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).