3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)propan-1-one

C17H26N6O — CID 126463770

IUPAC3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)propan-1-one
SMILESCc1n[nH]c(C)c1CCC(=O)N1CCc2nnc(C(C)C)n2CC1
InChIInChI=1S/C17H26N6O/c1-11(2)17-21-20-15-7-8-22(9-10-23(15)17)16(24)6-5-14-12(3)18-19-13(14)4/h11H,5-10H2,1-4H3,(H,18,19)
InChIKeyVWAPZWSCWZSBFQ-UHFFFAOYSA-N
MW330.44 g/mol
LogP1.76
Rot. Bonds4

About 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)propan-1-one

3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)propan-1-one (PubChem CID 126463770) has the molecular formula C17H26N6O and a molecular weight of 330.44 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)propan-1-one.

Molecular Properties

Compound Name3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)propan-1-one
PubChem CID126463770
Molecular FormulaC17H26N6O
Molecular Weight330.44 g/mol
Exact Mass330.22
IUPAC Name3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)propan-1-one
SMILESCc1n[nH]c(C)c1CCC(=O)N1CCc2nnc(C(C)C)n2CC1
InChIInChI=1S/C17H26N6O/c1-11(2)17-21-20-15-7-8-22(9-10-23(15)17)16(24)6-5-14-12(3)18-19-13(14)4/h11H,5-10H2,1-4H3,(H,18,19)
InChIKeyVWAPZWSCWZSBFQ-UHFFFAOYSA-N
XLogP1.76
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)propan-1-one?
The IUPAC name of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)propan-1-one (CID 126463770) is 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)propan-1-one.
What is the SMILES notation for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)propan-1-one?
The canonical SMILES for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)propan-1-one is Cc1n[nH]c(C)c1CCC(=O)N1CCc2nnc(C(C)C)n2CC1.
What is the InChIKey of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)propan-1-one?
The InChIKey is VWAPZWSCWZSBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O/c1-11(2)17-21-20-15-7-8-22(9-10-23(15)17)16(24)6-5-14-12(3)18-19-13(14)4/h11H,5-10H2,1-4H3,(H,18,19).
What are the key properties of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)propan-1-one?
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)propan-1-one has a molecular weight of 330.44 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)propan-1-one is sourced from PubChem (CID 126463770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).