tert-butyl 3-[2-(4-cyanophenyl)propanoylamino]-5-cyclopropylpyrazole-1-carboxylate

C21H24N4O3 — CID 155703043

IUPACtert-butyl 3-[2-(4-cyanophenyl)propanoylamino]-5-cyclopropylpyrazole-1-carboxylate
SMILESCC(C(=O)Nc1cc(C2CC2)n(C(=O)OC(C)(C)C)n1)c1ccc(C#N)cc1
InChIInChI=1S/C21H24N4O3/c1-13(15-7-5-14(12-22)6-8-15)19(26)23-18-11-17(16-9-10-16)25(24-18)20(27)28-21(2,3)4/h5-8,11,13,16H,9-10H2,1-4H3,(H,23,24,26)
InChIKeyMIWIZSSKLSJRNV-UHFFFAOYSA-N
MW380.45 g/mol
LogP4.16
Rot. Bonds4

About tert-butyl 3-[2-(4-cyanophenyl)propanoylamino]-5-cyclopropylpyrazole-1-carboxylate

tert-butyl 3-[2-(4-cyanophenyl)propanoylamino]-5-cyclopropylpyrazole-1-carboxylate (PubChem CID 155703043) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is tert-butyl 3-[2-(4-cyanophenyl)propanoylamino]-5-cyclopropylpyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(4-cyanophenyl)propanoylamino]-5-cyclopropylpyrazole-1-carboxylate
PubChem CID155703043
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Nametert-butyl 3-[2-(4-cyanophenyl)propanoylamino]-5-cyclopropylpyrazole-1-carboxylate
SMILESCC(C(=O)Nc1cc(C2CC2)n(C(=O)OC(C)(C)C)n1)c1ccc(C#N)cc1
InChIInChI=1S/C21H24N4O3/c1-13(15-7-5-14(12-22)6-8-15)19(26)23-18-11-17(16-9-10-16)25(24-18)20(27)28-21(2,3)4/h5-8,11,13,16H,9-10H2,1-4H3,(H,23,24,26)
InChIKeyMIWIZSSKLSJRNV-UHFFFAOYSA-N
XLogP4.16
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(4-cyanophenyl)propanoylamino]-5-cyclopropylpyrazole-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(4-cyanophenyl)propanoylamino]-5-cyclopropylpyrazole-1-carboxylate (CID 155703043) is tert-butyl 3-[2-(4-cyanophenyl)propanoylamino]-5-cyclopropylpyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(4-cyanophenyl)propanoylamino]-5-cyclopropylpyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(4-cyanophenyl)propanoylamino]-5-cyclopropylpyrazole-1-carboxylate is CC(C(=O)Nc1cc(C2CC2)n(C(=O)OC(C)(C)C)n1)c1ccc(C#N)cc1.
What is the InChIKey of tert-butyl 3-[2-(4-cyanophenyl)propanoylamino]-5-cyclopropylpyrazole-1-carboxylate?
The InChIKey is MIWIZSSKLSJRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-13(15-7-5-14(12-22)6-8-15)19(26)23-18-11-17(16-9-10-16)25(24-18)20(27)28-21(2,3)4/h5-8,11,13,16H,9-10H2,1-4H3,(H,23,24,26).
What are the key properties of tert-butyl 3-[2-(4-cyanophenyl)propanoylamino]-5-cyclopropylpyrazole-1-carboxylate?
tert-butyl 3-[2-(4-cyanophenyl)propanoylamino]-5-cyclopropylpyrazole-1-carboxylate has a molecular weight of 380.45 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(4-cyanophenyl)propanoylamino]-5-cyclopropylpyrazole-1-carboxylate is sourced from PubChem (CID 155703043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).