ethyl N-[2-[[2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetyl]amino]ethyl]carbamate

C22H23ClN4O3 — CID 56557496

IUPACethyl N-[2-[[2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetyl]amino]ethyl]carbamate
SMILESCCOC(=O)NCCNC(=O)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C22H23ClN4O3/c1-2-30-22(29)25-13-12-24-20(28)14-17-15-27(19-6-4-3-5-7-19)26-21(17)16-8-10-18(23)11-9-16/h3-11,15H,2,12-14H2,1H3,(H,24,28)(H,25,29)
InChIKeyCBWXIZQBNIWCSR-UHFFFAOYSA-N
MW426.90 g/mol
LogP3.60
Rot. Bonds8

About ethyl N-[2-[[2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetyl]amino]ethyl]carbamate

ethyl N-[2-[[2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetyl]amino]ethyl]carbamate (PubChem CID 56557496) has the molecular formula C22H23ClN4O3 and a molecular weight of 426.90 g/mol. Its IUPAC name is ethyl N-[2-[[2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[[2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetyl]amino]ethyl]carbamate
PubChem CID56557496
Molecular FormulaC22H23ClN4O3
Molecular Weight426.90 g/mol
Exact Mass426.15
IUPAC Nameethyl N-[2-[[2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetyl]amino]ethyl]carbamate
SMILESCCOC(=O)NCCNC(=O)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C22H23ClN4O3/c1-2-30-22(29)25-13-12-24-20(28)14-17-15-27(19-6-4-3-5-7-19)26-21(17)16-8-10-18(23)11-9-16/h3-11,15H,2,12-14H2,1H3,(H,24,28)(H,25,29)
InChIKeyCBWXIZQBNIWCSR-UHFFFAOYSA-N
XLogP3.60
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-acetamidoethyl)-2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetamide
CID 17440547
2-chloro-N-[2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]ethyl]acetamide
CID 167935958
2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-(2-imidazol-1-ylethyl)acetamide
CID 47014475
CID 67048003
CID 67048003
N-(3-aminobutyl)-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]acetamide
CID 119498729
2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]acetamide
CID 134049672
4-chloro-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide
CID 19290337
[2-oxo-2-(propan-2-ylamino)ethyl] 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate
CID 9128848
N-[2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]ethyl]-4-(methylamino)butanamide
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2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]acetamide
CID 55783699
2-[3-(4-chlorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]acetic acid
CID 20542672
ethyl N-[2-[[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]amino]ethyl]carbamate
CID 56557533

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[[2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetyl]amino]ethyl]carbamate?
The IUPAC name of ethyl N-[2-[[2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetyl]amino]ethyl]carbamate (CID 56557496) is ethyl N-[2-[[2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetyl]amino]ethyl]carbamate.
What is the SMILES notation for ethyl N-[2-[[2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetyl]amino]ethyl]carbamate?
The canonical SMILES for ethyl N-[2-[[2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetyl]amino]ethyl]carbamate is CCOC(=O)NCCNC(=O)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of ethyl N-[2-[[2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetyl]amino]ethyl]carbamate?
The InChIKey is CBWXIZQBNIWCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O3/c1-2-30-22(29)25-13-12-24-20(28)14-17-15-27(19-6-4-3-5-7-19)26-21(17)16-8-10-18(23)11-9-16/h3-11,15H,2,12-14H2,1H3,(H,24,28)(H,25,29).
What are the key properties of ethyl N-[2-[[2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetyl]amino]ethyl]carbamate?
ethyl N-[2-[[2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetyl]amino]ethyl]carbamate has a molecular weight of 426.90 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[[2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetyl]amino]ethyl]carbamate is sourced from PubChem (CID 56557496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).