1-[1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]propan-1-one

C16H21N5O — CID 97469076

IUPAC1-[1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]propan-1-one
SMILESCCC(=O)N1CCN(CCn2cccn2)c2ncccc2C1
InChIInChI=1S/C16H21N5O/c1-2-15(22)20-10-9-19(11-12-21-8-4-7-18-21)16-14(13-20)5-3-6-17-16/h3-8H,2,9-13H2,1H3
InChIKeyWDNUJBNUHFFABO-UHFFFAOYSA-N
MW299.38 g/mol
LogP1.54
Rot. Bonds4

About 1-[1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]propan-1-one

1-[1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]propan-1-one (PubChem CID 97469076) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is 1-[1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]propan-1-one
PubChem CID97469076
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name1-[1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]propan-1-one
SMILESCCC(=O)N1CCN(CCn2cccn2)c2ncccc2C1
InChIInChI=1S/C16H21N5O/c1-2-15(22)20-10-9-19(11-12-21-8-4-7-18-21)16-14(13-20)5-3-6-17-16/h3-8H,2,9-13H2,1H3
InChIKeyWDNUJBNUHFFABO-UHFFFAOYSA-N
XLogP1.54
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]propan-1-one?
The IUPAC name of 1-[1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]propan-1-one (CID 97469076) is 1-[1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]propan-1-one.
What is the SMILES notation for 1-[1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]propan-1-one?
The canonical SMILES for 1-[1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]propan-1-one is CCC(=O)N1CCN(CCn2cccn2)c2ncccc2C1.
What is the InChIKey of 1-[1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]propan-1-one?
The InChIKey is WDNUJBNUHFFABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O/c1-2-15(22)20-10-9-19(11-12-21-8-4-7-18-21)16-14(13-20)5-3-6-17-16/h3-8H,2,9-13H2,1H3.
What are the key properties of 1-[1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]propan-1-one?
1-[1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]propan-1-one has a molecular weight of 299.38 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]propan-1-one is sourced from PubChem (CID 97469076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).