1-(3-ethynyl-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N,N-dimethylethenamine

C16H24N4 — CID 177033608

IUPAC1-(3-ethynyl-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N,N-dimethylethenamine
SMILESC#Cc1c(C(=C)N(C)C)nn2c1CN(C(C)C)CCC2
InChIInChI=1S/C16H24N4/c1-7-14-15-11-19(12(2)3)9-8-10-20(15)17-16(14)13(4)18(5)6/h1,12H,4,8-11H2,2-3,5-6H3
InChIKeyYEHTTWYQRUVVCT-UHFFFAOYSA-N
MW272.40 g/mol
LogP2.01
Rot. Bonds3

About 1-(3-ethynyl-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N,N-dimethylethenamine

1-(3-ethynyl-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N,N-dimethylethenamine (PubChem CID 177033608) has the molecular formula C16H24N4 and a molecular weight of 272.40 g/mol. Its IUPAC name is 1-(3-ethynyl-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N,N-dimethylethenamine.

Molecular Properties

Compound Name1-(3-ethynyl-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N,N-dimethylethenamine
PubChem CID177033608
Molecular FormulaC16H24N4
Molecular Weight272.40 g/mol
Exact Mass272.20
IUPAC Name1-(3-ethynyl-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N,N-dimethylethenamine
SMILESC#Cc1c(C(=C)N(C)C)nn2c1CN(C(C)C)CCC2
InChIInChI=1S/C16H24N4/c1-7-14-15-11-19(12(2)3)9-8-10-20(15)17-16(14)13(4)18(5)6/h1,12H,4,8-11H2,2-3,5-6H3
InChIKeyYEHTTWYQRUVVCT-UHFFFAOYSA-N
XLogP2.01
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.40
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethynyl-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N,N-dimethylethenamine?
The IUPAC name of 1-(3-ethynyl-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N,N-dimethylethenamine (CID 177033608) is 1-(3-ethynyl-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N,N-dimethylethenamine.
What is the SMILES notation for 1-(3-ethynyl-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N,N-dimethylethenamine?
The canonical SMILES for 1-(3-ethynyl-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N,N-dimethylethenamine is C#Cc1c(C(=C)N(C)C)nn2c1CN(C(C)C)CCC2.
What is the InChIKey of 1-(3-ethynyl-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N,N-dimethylethenamine?
The InChIKey is YEHTTWYQRUVVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4/c1-7-14-15-11-19(12(2)3)9-8-10-20(15)17-16(14)13(4)18(5)6/h1,12H,4,8-11H2,2-3,5-6H3.
What are the key properties of 1-(3-ethynyl-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N,N-dimethylethenamine?
1-(3-ethynyl-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N,N-dimethylethenamine has a molecular weight of 272.40 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethynyl-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N,N-dimethylethenamine is sourced from PubChem (CID 177033608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).