1-[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one

C20H30N6O — CID 72855125

IUPAC1-[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CCC(c2nnc(Cn3cccn3)n2C2CC2)CC1
InChIInChI=1S/C20H30N6O/c1-20(2,3)13-18(27)24-11-7-15(8-12-24)19-23-22-17(26(19)16-5-6-16)14-25-10-4-9-21-25/h4,9-10,15-16H,5-8,11-14H2,1-3H3
InChIKeyOFRPEDAJZDHOPE-UHFFFAOYSA-N
MW370.50 g/mol
LogP3.00
Rot. Bonds5

About 1-[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one

1-[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 72855125) has the molecular formula C20H30N6O and a molecular weight of 370.50 g/mol. Its IUPAC name is 1-[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one
PubChem CID72855125
Molecular FormulaC20H30N6O
Molecular Weight370.50 g/mol
Exact Mass370.25
IUPAC Name1-[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CCC(c2nnc(Cn3cccn3)n2C2CC2)CC1
InChIInChI=1S/C20H30N6O/c1-20(2,3)13-18(27)24-11-7-15(8-12-24)19-23-22-17(26(19)16-5-6-16)14-25-10-4-9-21-25/h4,9-10,15-16H,5-8,11-14H2,1-3H3
InChIKeyOFRPEDAJZDHOPE-UHFFFAOYSA-N
XLogP3.00
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one (CID 72855125) is 1-[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one is CC(C)(C)CC(=O)N1CCC(c2nnc(Cn3cccn3)n2C2CC2)CC1.
What is the InChIKey of 1-[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is OFRPEDAJZDHOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O/c1-20(2,3)13-18(27)24-11-7-15(8-12-24)19-23-22-17(26(19)16-5-6-16)14-25-10-4-9-21-25/h4,9-10,15-16H,5-8,11-14H2,1-3H3.
What are the key properties of 1-[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one?
1-[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 370.50 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 72855125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).