ethyl N-[1-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-4-methylpentan-2-yl]carbamate

C22H31ClN4O3 — CID 55761034

IUPACethyl N-[1-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-4-methylpentan-2-yl]carbamate
SMILESCCOC(=O)NC(CNC(=O)Cc1c(C)nn(-c2ccc(Cl)cc2)c1C)CC(C)C
InChIInChI=1S/C22H31ClN4O3/c1-6-30-22(29)25-18(11-14(2)3)13-24-21(28)12-20-15(4)26-27(16(20)5)19-9-7-17(23)8-10-19/h7-10,14,18H,6,11-13H2,1-5H3,(H,24,28)(H,25,29)
InChIKeyUUECBFFTBGFBMX-UHFFFAOYSA-N
MW434.97 g/mol
LogP3.96
Rot. Bonds9

About ethyl N-[1-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-4-methylpentan-2-yl]carbamate

ethyl N-[1-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-4-methylpentan-2-yl]carbamate (PubChem CID 55761034) has the molecular formula C22H31ClN4O3 and a molecular weight of 434.97 g/mol. Its IUPAC name is ethyl N-[1-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-4-methylpentan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-4-methylpentan-2-yl]carbamate
PubChem CID55761034
Molecular FormulaC22H31ClN4O3
Molecular Weight434.97 g/mol
Exact Mass434.21
IUPAC Nameethyl N-[1-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-4-methylpentan-2-yl]carbamate
SMILESCCOC(=O)NC(CNC(=O)Cc1c(C)nn(-c2ccc(Cl)cc2)c1C)CC(C)C
InChIInChI=1S/C22H31ClN4O3/c1-6-30-22(29)25-18(11-14(2)3)13-24-21(28)12-20-15(4)26-27(16(20)5)19-9-7-17(23)8-10-19/h7-10,14,18H,6,11-13H2,1-5H3,(H,24,28)(H,25,29)
InChIKeyUUECBFFTBGFBMX-UHFFFAOYSA-N
XLogP3.96
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.97
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl N-[1-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-4-methylpentan-2-yl]carbamate with MolForge

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Related Compounds

N-(3-aminopropyl)-2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 119407249
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(2-hydroxyethyl)acetamide
CID 78884828
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(methylamino)ethyl]acetamide
CID 119502495
2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid
CID 119225106
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(1-hydroxypropan-2-yl)acetamide
CID 78884902
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]acetamide
CID 55797450
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1-hydroxycyclobutyl)methyl]acetamide
CID 111445786
2-[2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]ethylsulfanyl]acetic acid
CID 119241593
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(4-fluorophenoxy)ethyl]acetamide
CID 55760355
methyl 3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-hydroxypropanoate
CID 75396405
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[1-(2,6-difluorophenyl)propan-2-yl]acetamide
CID 55877559
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(2-ethylphenyl)acetamide
CID 55736830

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-4-methylpentan-2-yl]carbamate?
The IUPAC name of ethyl N-[1-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-4-methylpentan-2-yl]carbamate (CID 55761034) is ethyl N-[1-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-4-methylpentan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[1-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-4-methylpentan-2-yl]carbamate?
The canonical SMILES for ethyl N-[1-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-4-methylpentan-2-yl]carbamate is CCOC(=O)NC(CNC(=O)Cc1c(C)nn(-c2ccc(Cl)cc2)c1C)CC(C)C.
What is the InChIKey of ethyl N-[1-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-4-methylpentan-2-yl]carbamate?
The InChIKey is UUECBFFTBGFBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN4O3/c1-6-30-22(29)25-18(11-14(2)3)13-24-21(28)12-20-15(4)26-27(16(20)5)19-9-7-17(23)8-10-19/h7-10,14,18H,6,11-13H2,1-5H3,(H,24,28)(H,25,29).
What are the key properties of ethyl N-[1-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-4-methylpentan-2-yl]carbamate?
ethyl N-[1-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-4-methylpentan-2-yl]carbamate has a molecular weight of 434.97 g/mol, XLogP of 3.96, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-4-methylpentan-2-yl]carbamate is sourced from PubChem (CID 55761034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).