3-(5-methylpyrazol-1-yl)-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one

C19H28N6O — CID 70779570

IUPAC3-(5-methylpyrazol-1-yl)-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one
SMILESCc1ccnn1CCC(=O)N1CCC(c2nnc3n2CCCCC3)CC1
InChIInChI=1S/C19H28N6O/c1-15-6-10-20-25(15)14-9-18(26)23-12-7-16(8-13-23)19-22-21-17-5-3-2-4-11-24(17)19/h6,10,16H,2-5,7-9,11-14H2,1H3
InChIKeyNIOFRFVDNBSEPP-UHFFFAOYSA-N
MW356.47 g/mol
LogP2.31
Rot. Bonds4

About 3-(5-methylpyrazol-1-yl)-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one

3-(5-methylpyrazol-1-yl)-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one (PubChem CID 70779570) has the molecular formula C19H28N6O and a molecular weight of 356.47 g/mol. Its IUPAC name is 3-(5-methylpyrazol-1-yl)-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(5-methylpyrazol-1-yl)-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one
PubChem CID70779570
Molecular FormulaC19H28N6O
Molecular Weight356.47 g/mol
Exact Mass356.23
IUPAC Name3-(5-methylpyrazol-1-yl)-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one
SMILESCc1ccnn1CCC(=O)N1CCC(c2nnc3n2CCCCC3)CC1
InChIInChI=1S/C19H28N6O/c1-15-6-10-20-25(15)14-9-18(26)23-12-7-16(8-13-23)19-22-21-17-5-3-2-4-11-24(17)19/h6,10,16H,2-5,7-9,11-14H2,1H3
InChIKeyNIOFRFVDNBSEPP-UHFFFAOYSA-N
XLogP2.31
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methylpyrazol-1-yl)-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(5-methylpyrazol-1-yl)-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one (CID 70779570) is 3-(5-methylpyrazol-1-yl)-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(5-methylpyrazol-1-yl)-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(5-methylpyrazol-1-yl)-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one is Cc1ccnn1CCC(=O)N1CCC(c2nnc3n2CCCCC3)CC1.
What is the InChIKey of 3-(5-methylpyrazol-1-yl)-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one?
The InChIKey is NIOFRFVDNBSEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O/c1-15-6-10-20-25(15)14-9-18(26)23-12-7-16(8-13-23)19-22-21-17-5-3-2-4-11-24(17)19/h6,10,16H,2-5,7-9,11-14H2,1H3.
What are the key properties of 3-(5-methylpyrazol-1-yl)-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one?
3-(5-methylpyrazol-1-yl)-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one has a molecular weight of 356.47 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylpyrazol-1-yl)-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 70779570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).