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

C13H14N4O — CID 63100676

IUPAC1H-pyrazol-4-yl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
SMILESO=C(c1cn[nH]c1)N1CCNCc2ccccc21
InChIInChI=1S/C13H14N4O/c18-13(11-8-15-16-9-11)17-6-5-14-7-10-3-1-2-4-12(10)17/h1-4,8-9,14H,5-7H2,(H,15,16)
InChIKeyKCSVIKIQZNALKS-UHFFFAOYSA-N
MW242.28 g/mol
LogP1.16
Rot. Bonds1

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

1H-pyrazol-4-yl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone (PubChem CID 63100676) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is 1H-pyrazol-4-yl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone.

Molecular Properties

Compound Name1H-pyrazol-4-yl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
PubChem CID63100676
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name1H-pyrazol-4-yl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
SMILESO=C(c1cn[nH]c1)N1CCNCc2ccccc21
InChIInChI=1S/C13H14N4O/c18-13(11-8-15-16-9-11)17-6-5-14-7-10-3-1-2-4-12(10)17/h1-4,8-9,14H,5-7H2,(H,15,16)
InChIKeyKCSVIKIQZNALKS-UHFFFAOYSA-N
XLogP1.16
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(5-hydroxy-3-pyridinyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 63851022
(4-methylphenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 63101076
(5-fluoro-3-pyridinyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 115737094
(3-bromo-5-chlorophenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 107939860
(3-fluoro-4-pyridinyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 64951302
(4-methylthiophen-3-yl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 79808011
(2,5-dihydroxyphenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 107725080
[4-(cyclopropylmethyl)-2,3-dihydroquinoxalin-1-yl]-(1H-pyrazol-4-yl)methanone
CID 122143241
piperidin-1-yl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 79155023
azepan-1-yl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 79151682
cycloheptyl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride
CID 119521255
1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)but-2-yn-1-one
CID 107990256

Frequently Asked Questions

What is the IUPAC name of 1H-pyrazol-4-yl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone?
The IUPAC name of 1H-pyrazol-4-yl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone (CID 63100676) is 1H-pyrazol-4-yl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone.
What is the SMILES notation for 1H-pyrazol-4-yl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone?
The canonical SMILES for 1H-pyrazol-4-yl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone is O=C(c1cn[nH]c1)N1CCNCc2ccccc21.
What is the InChIKey of 1H-pyrazol-4-yl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone?
The InChIKey is KCSVIKIQZNALKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O/c18-13(11-8-15-16-9-11)17-6-5-14-7-10-3-1-2-4-12(10)17/h1-4,8-9,14H,5-7H2,(H,15,16).
What are the key properties of 1H-pyrazol-4-yl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone?
1H-pyrazol-4-yl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone has a molecular weight of 242.28 g/mol, XLogP of 1.16, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrazol-4-yl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone is sourced from PubChem (CID 63100676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).