1-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

C19H28N6O — CID 70718412

IUPAC1-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
SMILESCn1cnnc1CC1CCN(C(=O)CCc2n[nH]c3c2CCCC3)CC1
InChIInChI=1S/C19H28N6O/c1-24-13-20-23-18(24)12-14-8-10-25(11-9-14)19(26)7-6-17-15-4-2-3-5-16(15)21-22-17/h13-14H,2-12H2,1H3,(H,21,22)
InChIKeyZSHZLECMGQFUSP-UHFFFAOYSA-N
MW356.47 g/mol
LogP1.83
Rot. Bonds5

About 1-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

1-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one (PubChem CID 70718412) has the molecular formula C19H28N6O and a molecular weight of 356.47 g/mol. Its IUPAC name is 1-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
PubChem CID70718412
Molecular FormulaC19H28N6O
Molecular Weight356.47 g/mol
Exact Mass356.23
IUPAC Name1-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
SMILESCn1cnnc1CC1CCN(C(=O)CCc2n[nH]c3c2CCCC3)CC1
InChIInChI=1S/C19H28N6O/c1-24-13-20-23-18(24)12-14-8-10-25(11-9-14)19(26)7-6-17-15-4-2-3-5-16(15)21-22-17/h13-14H,2-12H2,1H3,(H,21,22)
InChIKeyZSHZLECMGQFUSP-UHFFFAOYSA-N
XLogP1.83
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one?
The IUPAC name of 1-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one (CID 70718412) is 1-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one.
What is the SMILES notation for 1-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one?
The canonical SMILES for 1-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one is Cn1cnnc1CC1CCN(C(=O)CCc2n[nH]c3c2CCCC3)CC1.
What is the InChIKey of 1-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one?
The InChIKey is ZSHZLECMGQFUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O/c1-24-13-20-23-18(24)12-14-8-10-25(11-9-14)19(26)7-6-17-15-4-2-3-5-16(15)21-22-17/h13-14H,2-12H2,1H3,(H,21,22).
What are the key properties of 1-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one?
1-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one has a molecular weight of 356.47 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one is sourced from PubChem (CID 70718412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).