propyl 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate

C18H26N6O2 — CID 72931829

IUPACpropyl 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
SMILESCCCOC(=O)N1CCC(c2nnc(Cn3cccn3)n2C2CC2)CC1
InChIInChI=1S/C18H26N6O2/c1-2-12-26-18(25)22-10-6-14(7-11-22)17-21-20-16(24(17)15-4-5-15)13-23-9-3-8-19-23/h3,8-9,14-15H,2,4-7,10-13H2,1H3
InChIKeyBHFWDDDWOTXBQG-UHFFFAOYSA-N
MW358.45 g/mol
LogP2.58
Rot. Bonds6

About propyl 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate

propyl 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate (PubChem CID 72931829) has the molecular formula C18H26N6O2 and a molecular weight of 358.45 g/mol. Its IUPAC name is propyl 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropyl 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
PubChem CID72931829
Molecular FormulaC18H26N6O2
Molecular Weight358.45 g/mol
Exact Mass358.21
IUPAC Namepropyl 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
SMILESCCCOC(=O)N1CCC(c2nnc(Cn3cccn3)n2C2CC2)CC1
InChIInChI=1S/C18H26N6O2/c1-2-12-26-18(25)22-10-6-14(7-11-22)17-21-20-16(24(17)15-4-5-15)13-23-9-3-8-19-23/h3,8-9,14-15H,2,4-7,10-13H2,1H3
InChIKeyBHFWDDDWOTXBQG-UHFFFAOYSA-N
XLogP2.58
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propyl 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate?
The IUPAC name of propyl 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate (CID 72931829) is propyl 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for propyl 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate?
The canonical SMILES for propyl 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate is CCCOC(=O)N1CCC(c2nnc(Cn3cccn3)n2C2CC2)CC1.
What is the InChIKey of propyl 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate?
The InChIKey is BHFWDDDWOTXBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O2/c1-2-12-26-18(25)22-10-6-14(7-11-22)17-21-20-16(24(17)15-4-5-15)13-23-9-3-8-19-23/h3,8-9,14-15H,2,4-7,10-13H2,1H3.
What are the key properties of propyl 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate?
propyl 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate has a molecular weight of 358.45 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 72931829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).