tert-butyl 4-[1-cyclopropyl-4-(hydroxymethyl)pyrazol-5-yl]piperidine-1-carboxylate

C17H27N3O3 — CID 21097374

IUPACtert-butyl 4-[1-cyclopropyl-4-(hydroxymethyl)pyrazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2c(CO)cnn2C2CC2)CC1
InChIInChI=1S/C17H27N3O3/c1-17(2,3)23-16(22)19-8-6-12(7-9-19)15-13(11-21)10-18-20(15)14-4-5-14/h10,12,14,21H,4-9,11H2,1-3H3
InChIKeyBMDZHKPVXPZZBI-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.82
Rot. Bonds3

About tert-butyl 4-[1-cyclopropyl-4-(hydroxymethyl)pyrazol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[1-cyclopropyl-4-(hydroxymethyl)pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 21097374) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is tert-butyl 4-[1-cyclopropyl-4-(hydroxymethyl)pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-cyclopropyl-4-(hydroxymethyl)pyrazol-5-yl]piperidine-1-carboxylate
PubChem CID21097374
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Nametert-butyl 4-[1-cyclopropyl-4-(hydroxymethyl)pyrazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2c(CO)cnn2C2CC2)CC1
InChIInChI=1S/C17H27N3O3/c1-17(2,3)23-16(22)19-8-6-12(7-9-19)15-13(11-21)10-18-20(15)14-4-5-14/h10,12,14,21H,4-9,11H2,1-3H3
InChIKeyBMDZHKPVXPZZBI-UHFFFAOYSA-N
XLogP2.82
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-cyclopropyl-4-(hydroxymethyl)pyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-cyclopropyl-4-(hydroxymethyl)pyrazol-5-yl]piperidine-1-carboxylate (CID 21097374) is tert-butyl 4-[1-cyclopropyl-4-(hydroxymethyl)pyrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-cyclopropyl-4-(hydroxymethyl)pyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-cyclopropyl-4-(hydroxymethyl)pyrazol-5-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2c(CO)cnn2C2CC2)CC1.
What is the InChIKey of tert-butyl 4-[1-cyclopropyl-4-(hydroxymethyl)pyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is BMDZHKPVXPZZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-17(2,3)23-16(22)19-8-6-12(7-9-19)15-13(11-21)10-18-20(15)14-4-5-14/h10,12,14,21H,4-9,11H2,1-3H3.
What are the key properties of tert-butyl 4-[1-cyclopropyl-4-(hydroxymethyl)pyrazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-cyclopropyl-4-(hydroxymethyl)pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 321.42 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-cyclopropyl-4-(hydroxymethyl)pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 21097374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).