1-[2-[cyclopropyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-[2-methoxyethyl(methyl)amino]propan-1-one

C18H30N4O3 — CID 91777652

IUPAC1-[2-[cyclopropyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-[2-methoxyethyl(methyl)amino]propan-1-one
SMILESCOCCN(C)CCC(=O)N1CCCn2nc(C(O)C3CC3)cc2C1
InChIInChI=1S/C18H30N4O3/c1-20(10-11-25-2)9-6-17(23)21-7-3-8-22-15(13-21)12-16(19-22)18(24)14-4-5-14/h12,14,18,24H,3-11,13H2,1-2H3
InChIKeyOUFYYNSJBWTFOV-UHFFFAOYSA-N
MW350.46 g/mol
LogP1.03
Rot. Bonds8

About 1-[2-[cyclopropyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-[2-methoxyethyl(methyl)amino]propan-1-one

1-[2-[cyclopropyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-[2-methoxyethyl(methyl)amino]propan-1-one (PubChem CID 91777652) has the molecular formula C18H30N4O3 and a molecular weight of 350.46 g/mol. Its IUPAC name is 1-[2-[cyclopropyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-[2-methoxyethyl(methyl)amino]propan-1-one.

Molecular Properties

Compound Name1-[2-[cyclopropyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-[2-methoxyethyl(methyl)amino]propan-1-one
PubChem CID91777652
Molecular FormulaC18H30N4O3
Molecular Weight350.46 g/mol
Exact Mass350.23
IUPAC Name1-[2-[cyclopropyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-[2-methoxyethyl(methyl)amino]propan-1-one
SMILESCOCCN(C)CCC(=O)N1CCCn2nc(C(O)C3CC3)cc2C1
InChIInChI=1S/C18H30N4O3/c1-20(10-11-25-2)9-6-17(23)21-7-3-8-22-15(13-21)12-16(19-22)18(24)14-4-5-14/h12,14,18,24H,3-11,13H2,1-2H3
InChIKeyOUFYYNSJBWTFOV-UHFFFAOYSA-N
XLogP1.03
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[cyclopropyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-[2-methoxyethyl(methyl)amino]propan-1-one?
The IUPAC name of 1-[2-[cyclopropyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-[2-methoxyethyl(methyl)amino]propan-1-one (CID 91777652) is 1-[2-[cyclopropyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-[2-methoxyethyl(methyl)amino]propan-1-one.
What is the SMILES notation for 1-[2-[cyclopropyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-[2-methoxyethyl(methyl)amino]propan-1-one?
The canonical SMILES for 1-[2-[cyclopropyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-[2-methoxyethyl(methyl)amino]propan-1-one is COCCN(C)CCC(=O)N1CCCn2nc(C(O)C3CC3)cc2C1.
What is the InChIKey of 1-[2-[cyclopropyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-[2-methoxyethyl(methyl)amino]propan-1-one?
The InChIKey is OUFYYNSJBWTFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O3/c1-20(10-11-25-2)9-6-17(23)21-7-3-8-22-15(13-21)12-16(19-22)18(24)14-4-5-14/h12,14,18,24H,3-11,13H2,1-2H3.
What are the key properties of 1-[2-[cyclopropyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-[2-methoxyethyl(methyl)amino]propan-1-one?
1-[2-[cyclopropyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-[2-methoxyethyl(methyl)amino]propan-1-one has a molecular weight of 350.46 g/mol, XLogP of 1.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[cyclopropyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-[2-methoxyethyl(methyl)amino]propan-1-one is sourced from PubChem (CID 91777652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).