tert-butyl 4-[2-[(3-cyclopropyl-1-phenylpyrazole-5-carbonyl)amino]ethyl]piperazine-1-carboxylate

C24H33N5O3 — CID 47049389

IUPACtert-butyl 4-[2-[(3-cyclopropyl-1-phenylpyrazole-5-carbonyl)amino]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCNC(=O)c2cc(C3CC3)nn2-c2ccccc2)CC1
InChIInChI=1S/C24H33N5O3/c1-24(2,3)32-23(31)28-15-13-27(14-16-28)12-11-25-22(30)21-17-20(18-9-10-18)26-29(21)19-7-5-4-6-8-19/h4-8,17-18H,9-16H2,1-3H3,(H,25,30)
InChIKeyLPOTXJNBAKULTD-UHFFFAOYSA-N
MW439.56 g/mol
LogP3.03
Rot. Bonds6

About tert-butyl 4-[2-[(3-cyclopropyl-1-phenylpyrazole-5-carbonyl)amino]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[(3-cyclopropyl-1-phenylpyrazole-5-carbonyl)amino]ethyl]piperazine-1-carboxylate (PubChem CID 47049389) has the molecular formula C24H33N5O3 and a molecular weight of 439.56 g/mol. Its IUPAC name is tert-butyl 4-[2-[(3-cyclopropyl-1-phenylpyrazole-5-carbonyl)amino]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(3-cyclopropyl-1-phenylpyrazole-5-carbonyl)amino]ethyl]piperazine-1-carboxylate
PubChem CID47049389
Molecular FormulaC24H33N5O3
Molecular Weight439.56 g/mol
Exact Mass439.26
IUPAC Nametert-butyl 4-[2-[(3-cyclopropyl-1-phenylpyrazole-5-carbonyl)amino]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCNC(=O)c2cc(C3CC3)nn2-c2ccccc2)CC1
InChIInChI=1S/C24H33N5O3/c1-24(2,3)32-23(31)28-15-13-27(14-16-28)12-11-25-22(30)21-17-20(18-9-10-18)26-29(21)19-7-5-4-6-8-19/h4-8,17-18H,9-16H2,1-3H3,(H,25,30)
InChIKeyLPOTXJNBAKULTD-UHFFFAOYSA-N
XLogP3.03
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(3-cyclopropyl-1-phenylpyrazole-5-carbonyl)amino]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(3-cyclopropyl-1-phenylpyrazole-5-carbonyl)amino]ethyl]piperazine-1-carboxylate (CID 47049389) is tert-butyl 4-[2-[(3-cyclopropyl-1-phenylpyrazole-5-carbonyl)amino]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(3-cyclopropyl-1-phenylpyrazole-5-carbonyl)amino]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(3-cyclopropyl-1-phenylpyrazole-5-carbonyl)amino]ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCNC(=O)c2cc(C3CC3)nn2-c2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-[2-[(3-cyclopropyl-1-phenylpyrazole-5-carbonyl)amino]ethyl]piperazine-1-carboxylate?
The InChIKey is LPOTXJNBAKULTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O3/c1-24(2,3)32-23(31)28-15-13-27(14-16-28)12-11-25-22(30)21-17-20(18-9-10-18)26-29(21)19-7-5-4-6-8-19/h4-8,17-18H,9-16H2,1-3H3,(H,25,30).
What are the key properties of tert-butyl 4-[2-[(3-cyclopropyl-1-phenylpyrazole-5-carbonyl)amino]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[(3-cyclopropyl-1-phenylpyrazole-5-carbonyl)amino]ethyl]piperazine-1-carboxylate has a molecular weight of 439.56 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(3-cyclopropyl-1-phenylpyrazole-5-carbonyl)amino]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 47049389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).