methyl 2-[[3-(4-cyanophenyl)-4-cyclopropyl-1-propan-2-ylpyrazole-5-carbonyl]amino]-2-methylpropanoate

C22H26N4O3 — CID 45110334

IUPACmethyl 2-[[3-(4-cyanophenyl)-4-cyclopropyl-1-propan-2-ylpyrazole-5-carbonyl]amino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NC(=O)c1c(C2CC2)c(-c2ccc(C#N)cc2)nn1C(C)C
InChIInChI=1S/C22H26N4O3/c1-13(2)26-19(20(27)24-22(3,4)21(28)29-5)17(15-10-11-15)18(25-26)16-8-6-14(12-23)7-9-16/h6-9,13,15H,10-11H2,1-5H3,(H,24,27)
InChIKeyDCJDJSMLHVXBHF-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.56
Rot. Bonds6

About methyl 2-[[3-(4-cyanophenyl)-4-cyclopropyl-1-propan-2-ylpyrazole-5-carbonyl]amino]-2-methylpropanoate

methyl 2-[[3-(4-cyanophenyl)-4-cyclopropyl-1-propan-2-ylpyrazole-5-carbonyl]amino]-2-methylpropanoate (PubChem CID 45110334) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is methyl 2-[[3-(4-cyanophenyl)-4-cyclopropyl-1-propan-2-ylpyrazole-5-carbonyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[3-(4-cyanophenyl)-4-cyclopropyl-1-propan-2-ylpyrazole-5-carbonyl]amino]-2-methylpropanoate
PubChem CID45110334
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Namemethyl 2-[[3-(4-cyanophenyl)-4-cyclopropyl-1-propan-2-ylpyrazole-5-carbonyl]amino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NC(=O)c1c(C2CC2)c(-c2ccc(C#N)cc2)nn1C(C)C
InChIInChI=1S/C22H26N4O3/c1-13(2)26-19(20(27)24-22(3,4)21(28)29-5)17(15-10-11-15)18(25-26)16-8-6-14(12-23)7-9-16/h6-9,13,15H,10-11H2,1-5H3,(H,24,27)
InChIKeyDCJDJSMLHVXBHF-UHFFFAOYSA-N
XLogP3.56
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(4-cyanophenyl)-4-cyclopropyl-1-propan-2-ylpyrazole-5-carbonyl]amino]-2-methylpropanoate?
The IUPAC name of methyl 2-[[3-(4-cyanophenyl)-4-cyclopropyl-1-propan-2-ylpyrazole-5-carbonyl]amino]-2-methylpropanoate (CID 45110334) is methyl 2-[[3-(4-cyanophenyl)-4-cyclopropyl-1-propan-2-ylpyrazole-5-carbonyl]amino]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[[3-(4-cyanophenyl)-4-cyclopropyl-1-propan-2-ylpyrazole-5-carbonyl]amino]-2-methylpropanoate?
The canonical SMILES for methyl 2-[[3-(4-cyanophenyl)-4-cyclopropyl-1-propan-2-ylpyrazole-5-carbonyl]amino]-2-methylpropanoate is COC(=O)C(C)(C)NC(=O)c1c(C2CC2)c(-c2ccc(C#N)cc2)nn1C(C)C.
What is the InChIKey of methyl 2-[[3-(4-cyanophenyl)-4-cyclopropyl-1-propan-2-ylpyrazole-5-carbonyl]amino]-2-methylpropanoate?
The InChIKey is DCJDJSMLHVXBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-13(2)26-19(20(27)24-22(3,4)21(28)29-5)17(15-10-11-15)18(25-26)16-8-6-14(12-23)7-9-16/h6-9,13,15H,10-11H2,1-5H3,(H,24,27).
What are the key properties of methyl 2-[[3-(4-cyanophenyl)-4-cyclopropyl-1-propan-2-ylpyrazole-5-carbonyl]amino]-2-methylpropanoate?
methyl 2-[[3-(4-cyanophenyl)-4-cyclopropyl-1-propan-2-ylpyrazole-5-carbonyl]amino]-2-methylpropanoate has a molecular weight of 394.48 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(4-cyanophenyl)-4-cyclopropyl-1-propan-2-ylpyrazole-5-carbonyl]amino]-2-methylpropanoate is sourced from PubChem (CID 45110334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).