tert-butyl 3-[(4-pyrazol-1-ylbenzoyl)amino]pyrrolidine-1-carboxylate

C19H24N4O3 — CID 68737369

IUPACtert-butyl 3-[(4-pyrazol-1-ylbenzoyl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)c2ccc(-n3cccn3)cc2)C1
InChIInChI=1S/C19H24N4O3/c1-19(2,3)26-18(25)22-12-9-15(13-22)21-17(24)14-5-7-16(8-6-14)23-11-4-10-20-23/h4-8,10-11,15H,9,12-13H2,1-3H3,(H,21,24)
InChIKeyNKYSBMPSNQYRDS-UHFFFAOYSA-N
MW356.43 g/mol
LogP2.61
Rot. Bonds3

About tert-butyl 3-[(4-pyrazol-1-ylbenzoyl)amino]pyrrolidine-1-carboxylate

tert-butyl 3-[(4-pyrazol-1-ylbenzoyl)amino]pyrrolidine-1-carboxylate (PubChem CID 68737369) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is tert-butyl 3-[(4-pyrazol-1-ylbenzoyl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-pyrazol-1-ylbenzoyl)amino]pyrrolidine-1-carboxylate
PubChem CID68737369
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Nametert-butyl 3-[(4-pyrazol-1-ylbenzoyl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)c2ccc(-n3cccn3)cc2)C1
InChIInChI=1S/C19H24N4O3/c1-19(2,3)26-18(25)22-12-9-15(13-22)21-17(24)14-5-7-16(8-6-14)23-11-4-10-20-23/h4-8,10-11,15H,9,12-13H2,1-3H3,(H,21,24)
InChIKeyNKYSBMPSNQYRDS-UHFFFAOYSA-N
XLogP2.61
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-pyrazol-1-ylbenzoyl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(4-pyrazol-1-ylbenzoyl)amino]pyrrolidine-1-carboxylate (CID 68737369) is tert-butyl 3-[(4-pyrazol-1-ylbenzoyl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-pyrazol-1-ylbenzoyl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-pyrazol-1-ylbenzoyl)amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(=O)c2ccc(-n3cccn3)cc2)C1.
What is the InChIKey of tert-butyl 3-[(4-pyrazol-1-ylbenzoyl)amino]pyrrolidine-1-carboxylate?
The InChIKey is NKYSBMPSNQYRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-19(2,3)26-18(25)22-12-9-15(13-22)21-17(24)14-5-7-16(8-6-14)23-11-4-10-20-23/h4-8,10-11,15H,9,12-13H2,1-3H3,(H,21,24).
What are the key properties of tert-butyl 3-[(4-pyrazol-1-ylbenzoyl)amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[(4-pyrazol-1-ylbenzoyl)amino]pyrrolidine-1-carboxylate has a molecular weight of 356.43 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-pyrazol-1-ylbenzoyl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 68737369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).