(2,5-dimethylpyrazol-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone

C15H18N4O — CID 66128403

IUPAC(2,5-dimethylpyrazol-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
SMILESCc1cc(C(=O)N2CCCNc3ccccc32)n(C)n1
InChIInChI=1S/C15H18N4O/c1-11-10-14(18(2)17-11)15(20)19-9-5-8-16-12-6-3-4-7-13(12)19/h3-4,6-7,10,16H,5,8-9H2,1-2H3
InChIKeyKRFSYMRUUPNCJA-UHFFFAOYSA-N
MW270.34 g/mol
LogP2.19
Rot. Bonds1

About (2,5-dimethylpyrazol-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone

(2,5-dimethylpyrazol-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone (PubChem CID 66128403) has the molecular formula C15H18N4O and a molecular weight of 270.34 g/mol. Its IUPAC name is (2,5-dimethylpyrazol-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone.

Molecular Properties

Compound Name(2,5-dimethylpyrazol-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
PubChem CID66128403
Molecular FormulaC15H18N4O
Molecular Weight270.34 g/mol
Exact Mass270.15
IUPAC Name(2,5-dimethylpyrazol-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
SMILESCc1cc(C(=O)N2CCCNc3ccccc32)n(C)n1
InChIInChI=1S/C15H18N4O/c1-11-10-14(18(2)17-11)15(20)19-9-5-8-16-12-6-3-4-7-13(12)19/h3-4,6-7,10,16H,5,8-9H2,1-2H3
InChIKeyKRFSYMRUUPNCJA-UHFFFAOYSA-N
XLogP2.19
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5-methyl-1,2-oxazol-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 115311248
1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone
CID 12858798
(2-methyl-3-pyridinyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 115311089
(4-bromophenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 115311188
(2-methylfuran-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 64852371
(2,3-dimethylphenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 64851593
pyridazin-4-yl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 104671715
(2,5-dimethylpyrazol-3-yl)-(4-hydroxyimino-2,3-dihydroquinolin-1-yl)methanone
CID 77112212
6-methyl-3-(1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl)-1H-pyridin-2-one
CID 104772907
1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)-2-(tetrazol-1-yl)ethanone
CID 64851786
(2,5-dimethylpyrazol-3-yl)-[4-(2H-tetrazol-5-yl)-2,3-dihydroindol-1-yl]methanone
CID 166313668
(2,5-dibromothiophen-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 107963722

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylpyrazol-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone?
The IUPAC name of (2,5-dimethylpyrazol-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone (CID 66128403) is (2,5-dimethylpyrazol-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone.
What is the SMILES notation for (2,5-dimethylpyrazol-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone?
The canonical SMILES for (2,5-dimethylpyrazol-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone is Cc1cc(C(=O)N2CCCNc3ccccc32)n(C)n1.
What is the InChIKey of (2,5-dimethylpyrazol-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone?
The InChIKey is KRFSYMRUUPNCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O/c1-11-10-14(18(2)17-11)15(20)19-9-5-8-16-12-6-3-4-7-13(12)19/h3-4,6-7,10,16H,5,8-9H2,1-2H3.
What are the key properties of (2,5-dimethylpyrazol-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone?
(2,5-dimethylpyrazol-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone has a molecular weight of 270.34 g/mol, XLogP of 2.19, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylpyrazol-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone is sourced from PubChem (CID 66128403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).