(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-[(2-ethoxybenzoyl)amino]acetate

C22H22ClN3O4 — CID 34415892

IUPAC(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-[(2-ethoxybenzoyl)amino]acetate
SMILESCCOc1ccccc1C(=O)NCC(=O)OCc1c(C)nn(-c2ccccc2)c1Cl
InChIInChI=1S/C22H22ClN3O4/c1-3-29-19-12-8-7-11-17(19)22(28)24-13-20(27)30-14-18-15(2)25-26(21(18)23)16-9-5-4-6-10-16/h4-12H,3,13-14H2,1-2H3,(H,24,28)
InChIKeySHNKGYRONKHXSU-UHFFFAOYSA-N
MW427.89 g/mol
LogP3.71
Rot. Bonds8

About (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-[(2-ethoxybenzoyl)amino]acetate

(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-[(2-ethoxybenzoyl)amino]acetate (PubChem CID 34415892) has the molecular formula C22H22ClN3O4 and a molecular weight of 427.89 g/mol. Its IUPAC name is (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-[(2-ethoxybenzoyl)amino]acetate.

Molecular Properties

Compound Name(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-[(2-ethoxybenzoyl)amino]acetate
PubChem CID34415892
Molecular FormulaC22H22ClN3O4
Molecular Weight427.89 g/mol
Exact Mass427.13
IUPAC Name(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-[(2-ethoxybenzoyl)amino]acetate
SMILESCCOc1ccccc1C(=O)NCC(=O)OCc1c(C)nn(-c2ccccc2)c1Cl
InChIInChI=1S/C22H22ClN3O4/c1-3-29-19-12-8-7-11-17(19)22(28)24-13-20(27)30-14-18-15(2)25-26(21(18)23)16-9-5-4-6-10-16/h4-12H,3,13-14H2,1-2H3,(H,24,28)
InChIKeySHNKGYRONKHXSU-UHFFFAOYSA-N
XLogP3.71
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-(2-ethoxyphenoxy)acetate
CID 9194177
ethyl 2-[(2-ethoxybenzoyl)amino]acetate
CID 4056517
(4-chlorophenyl)methyl 2-[(2-ethoxybenzoyl)amino]acetate
CID 7807819
(2-chlorophenyl)methyl 2-[(2-ethoxybenzoyl)amino]acetate
CID 7951719
(2-methylphenyl)methyl 2-[(2-ethoxybenzoyl)amino]acetate
CID 7807817
(1,3-dioxoisoindol-2-yl)methyl 2-[(2-ethoxybenzoyl)amino]acetate
CID 7807779
(4-pyrazol-1-ylphenyl)methyl 2-[(2-ethoxybenzoyl)amino]acetate
CID 16571120
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 3-(4-methylpyrazol-1-yl)propanoate
CID 60554109
(2-phenyl-1,3-thiazol-5-yl)methyl 2-[(2-ethoxybenzoyl)amino]acetate
CID 4787088
[2-(trifluoromethyl)phenyl]methyl 2-[(2-ethoxybenzoyl)amino]acetate
CID 7807869
2-(3-chlorophenoxy)ethyl 2-[(2-ethoxybenzoyl)amino]acetate
CID 16526656
ethyl 4-[2-[2-[(2-ethoxybenzoyl)amino]acetyl]oxyacetyl]piperazine-1-carboxylate
CID 7807752

Frequently Asked Questions

What is the IUPAC name of (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-[(2-ethoxybenzoyl)amino]acetate?
The IUPAC name of (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-[(2-ethoxybenzoyl)amino]acetate (CID 34415892) is (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-[(2-ethoxybenzoyl)amino]acetate.
What is the SMILES notation for (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-[(2-ethoxybenzoyl)amino]acetate?
The canonical SMILES for (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-[(2-ethoxybenzoyl)amino]acetate is CCOc1ccccc1C(=O)NCC(=O)OCc1c(C)nn(-c2ccccc2)c1Cl.
What is the InChIKey of (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-[(2-ethoxybenzoyl)amino]acetate?
The InChIKey is SHNKGYRONKHXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O4/c1-3-29-19-12-8-7-11-17(19)22(28)24-13-20(27)30-14-18-15(2)25-26(21(18)23)16-9-5-4-6-10-16/h4-12H,3,13-14H2,1-2H3,(H,24,28).
What are the key properties of (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-[(2-ethoxybenzoyl)amino]acetate?
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-[(2-ethoxybenzoyl)amino]acetate has a molecular weight of 427.89 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-[(2-ethoxybenzoyl)amino]acetate is sourced from PubChem (CID 34415892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).