[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 3-(3-methylphenyl)-1-phenylpyrazole-4-carboxylate

C23H22N4O4 — CID 7796813

IUPAC[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 3-(3-methylphenyl)-1-phenylpyrazole-4-carboxylate
SMILESCc1cccc(-c2nn(-c3ccccc3)cc2C(=O)OCC(=O)NC(=O)NC2CC2)c1
InChIInChI=1S/C23H22N4O4/c1-15-6-5-7-16(12-15)21-19(13-27(26-21)18-8-3-2-4-9-18)22(29)31-14-20(28)25-23(30)24-17-10-11-17/h2-9,12-13,17H,10-11,14H2,1H3,(H2,24,25,28,30)
InChIKeyJCYMWOIIMHQHDA-UHFFFAOYSA-N
MW418.45 g/mol
LogP2.99
Rot. Bonds6

About [2-(cyclopropylcarbamoylamino)-2-oxoethyl] 3-(3-methylphenyl)-1-phenylpyrazole-4-carboxylate

[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 3-(3-methylphenyl)-1-phenylpyrazole-4-carboxylate (PubChem CID 7796813) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is [2-(cyclopropylcarbamoylamino)-2-oxoethyl] 3-(3-methylphenyl)-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 3-(3-methylphenyl)-1-phenylpyrazole-4-carboxylate
PubChem CID7796813
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 3-(3-methylphenyl)-1-phenylpyrazole-4-carboxylate
SMILESCc1cccc(-c2nn(-c3ccccc3)cc2C(=O)OCC(=O)NC(=O)NC2CC2)c1
InChIInChI=1S/C23H22N4O4/c1-15-6-5-7-16(12-15)21-19(13-27(26-21)18-8-3-2-4-9-18)22(29)31-14-20(28)25-23(30)24-17-10-11-17/h2-9,12-13,17H,10-11,14H2,1H3,(H2,24,25,28,30)
InChIKeyJCYMWOIIMHQHDA-UHFFFAOYSA-N
XLogP2.99
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(cyclopropylamino)-2-oxoethyl] 3-(3-methylphenyl)-1-phenylpyrazole-4-carboxylate
CID 7796885
[2-(cyclopropylamino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
CID 2580715
[2-oxo-2-(propylamino)ethyl] 3-(3-methylphenyl)-1-phenylpyrazole-4-carboxylate
CID 7796835
[2-(cyclopropylamino)-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
CID 41475897
[2-(cyclopentylamino)-2-oxoethyl] 3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
CID 2357802
[2-(methylcarbamoylamino)-2-oxoethyl] 3-(4-methylphenyl)-1-phenylpyrazole-4-carboxylate
CID 7847187
[2-(carbamoylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazole-4-carboxylate
CID 7800945
[2-(cyclopropylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate
CID 7726962
[2-(methylamino)-2-oxoethyl] 3-(4-methylphenyl)-1-phenylpyrazole-4-carboxylate
CID 8908453
[2-(cyclopropylamino)-2-oxoethyl] 3-(2,5-dimethoxyphenyl)-1-phenylpyrazole-4-carboxylate
CID 7684989
[(2S)-1-amino-1-oxopropan-2-yl] 3-(3-methylphenyl)-1-phenylpyrazole-4-carboxylate
CID 7796860
(2-benzamido-2-oxoethyl) 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
CID 41475844

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylcarbamoylamino)-2-oxoethyl] 3-(3-methylphenyl)-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [2-(cyclopropylcarbamoylamino)-2-oxoethyl] 3-(3-methylphenyl)-1-phenylpyrazole-4-carboxylate (CID 7796813) is [2-(cyclopropylcarbamoylamino)-2-oxoethyl] 3-(3-methylphenyl)-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(cyclopropylcarbamoylamino)-2-oxoethyl] 3-(3-methylphenyl)-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [2-(cyclopropylcarbamoylamino)-2-oxoethyl] 3-(3-methylphenyl)-1-phenylpyrazole-4-carboxylate is Cc1cccc(-c2nn(-c3ccccc3)cc2C(=O)OCC(=O)NC(=O)NC2CC2)c1.
What is the InChIKey of [2-(cyclopropylcarbamoylamino)-2-oxoethyl] 3-(3-methylphenyl)-1-phenylpyrazole-4-carboxylate?
The InChIKey is JCYMWOIIMHQHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-15-6-5-7-16(12-15)21-19(13-27(26-21)18-8-3-2-4-9-18)22(29)31-14-20(28)25-23(30)24-17-10-11-17/h2-9,12-13,17H,10-11,14H2,1H3,(H2,24,25,28,30).
What are the key properties of [2-(cyclopropylcarbamoylamino)-2-oxoethyl] 3-(3-methylphenyl)-1-phenylpyrazole-4-carboxylate?
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 3-(3-methylphenyl)-1-phenylpyrazole-4-carboxylate has a molecular weight of 418.45 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylcarbamoylamino)-2-oxoethyl] 3-(3-methylphenyl)-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 7796813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).