tert-butyl 2-(1-benzyl-3-methylpyrazol-4-yl)-4-propanoylpiperazine-1-carboxylate

C23H32N4O3 — CID 129211996

IUPACtert-butyl 2-(1-benzyl-3-methylpyrazol-4-yl)-4-propanoylpiperazine-1-carboxylate
SMILESCCC(=O)N1CCN(C(=O)OC(C)(C)C)C(c2cn(Cc3ccccc3)nc2C)C1
InChIInChI=1S/C23H32N4O3/c1-6-21(28)25-12-13-27(22(29)30-23(3,4)5)20(16-25)19-15-26(24-17(19)2)14-18-10-8-7-9-11-18/h7-11,15,20H,6,12-14,16H2,1-5H3
InChIKeyBRPNUXSSSJPRRU-UHFFFAOYSA-N
MW412.53 g/mol
LogP3.77
Rot. Bonds4

About tert-butyl 2-(1-benzyl-3-methylpyrazol-4-yl)-4-propanoylpiperazine-1-carboxylate

tert-butyl 2-(1-benzyl-3-methylpyrazol-4-yl)-4-propanoylpiperazine-1-carboxylate (PubChem CID 129211996) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is tert-butyl 2-(1-benzyl-3-methylpyrazol-4-yl)-4-propanoylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(1-benzyl-3-methylpyrazol-4-yl)-4-propanoylpiperazine-1-carboxylate
PubChem CID129211996
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC Nametert-butyl 2-(1-benzyl-3-methylpyrazol-4-yl)-4-propanoylpiperazine-1-carboxylate
SMILESCCC(=O)N1CCN(C(=O)OC(C)(C)C)C(c2cn(Cc3ccccc3)nc2C)C1
InChIInChI=1S/C23H32N4O3/c1-6-21(28)25-12-13-27(22(29)30-23(3,4)5)20(16-25)19-15-26(24-17(19)2)14-18-10-8-7-9-11-18/h7-11,15,20H,6,12-14,16H2,1-5H3
InChIKeyBRPNUXSSSJPRRU-UHFFFAOYSA-N
XLogP3.77
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1-benzyl-3-methylpyrazol-4-yl)-4-propanoylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 2-(1-benzyl-3-methylpyrazol-4-yl)-4-propanoylpiperazine-1-carboxylate (CID 129211996) is tert-butyl 2-(1-benzyl-3-methylpyrazol-4-yl)-4-propanoylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(1-benzyl-3-methylpyrazol-4-yl)-4-propanoylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(1-benzyl-3-methylpyrazol-4-yl)-4-propanoylpiperazine-1-carboxylate is CCC(=O)N1CCN(C(=O)OC(C)(C)C)C(c2cn(Cc3ccccc3)nc2C)C1.
What is the InChIKey of tert-butyl 2-(1-benzyl-3-methylpyrazol-4-yl)-4-propanoylpiperazine-1-carboxylate?
The InChIKey is BRPNUXSSSJPRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-6-21(28)25-12-13-27(22(29)30-23(3,4)5)20(16-25)19-15-26(24-17(19)2)14-18-10-8-7-9-11-18/h7-11,15,20H,6,12-14,16H2,1-5H3.
What are the key properties of tert-butyl 2-(1-benzyl-3-methylpyrazol-4-yl)-4-propanoylpiperazine-1-carboxylate?
tert-butyl 2-(1-benzyl-3-methylpyrazol-4-yl)-4-propanoylpiperazine-1-carboxylate has a molecular weight of 412.53 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1-benzyl-3-methylpyrazol-4-yl)-4-propanoylpiperazine-1-carboxylate is sourced from PubChem (CID 129211996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).