[(3S)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-(5-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone

C19H21N5O — CID 164625662

IUPAC[(3S)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-(5-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone
SMILESCc1nc2ccnn2cc1C(=O)N1C[C@@H](C)CN(C)c2ccccc21
InChIInChI=1S/C19H21N5O/c1-13-10-22(3)16-6-4-5-7-17(16)23(11-13)19(25)15-12-24-18(8-9-20-24)21-14(15)2/h4-9,12-13H,10-11H2,1-3H3/t13-/m0/s1
InChIKeyNHFBFXPVVFUAQJ-ZDUSSCGKSA-N
MW335.41 g/mol
LogP2.77
Rot. Bonds1

About [(3S)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-(5-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone

[(3S)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-(5-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone (PubChem CID 164625662) has the molecular formula C19H21N5O and a molecular weight of 335.41 g/mol. Its IUPAC name is [(3S)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-(5-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone.

Molecular Properties

Compound Name[(3S)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-(5-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone
PubChem CID164625662
Molecular FormulaC19H21N5O
Molecular Weight335.41 g/mol
Exact Mass335.17
IUPAC Name[(3S)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-(5-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone
SMILESCc1nc2ccnn2cc1C(=O)N1C[C@@H](C)CN(C)c2ccccc21
InChIInChI=1S/C19H21N5O/c1-13-10-22(3)16-6-4-5-7-17(16)23(11-13)19(25)15-12-24-18(8-9-20-24)21-14(15)2/h4-9,12-13H,10-11H2,1-3H3/t13-/m0/s1
InChIKeyNHFBFXPVVFUAQJ-ZDUSSCGKSA-N
XLogP2.77
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-(5-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone?
The IUPAC name of [(3S)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-(5-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone (CID 164625662) is [(3S)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-(5-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone.
What is the SMILES notation for [(3S)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-(5-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone?
The canonical SMILES for [(3S)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-(5-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone is Cc1nc2ccnn2cc1C(=O)N1C[C@@H](C)CN(C)c2ccccc21.
What is the InChIKey of [(3S)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-(5-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone?
The InChIKey is NHFBFXPVVFUAQJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21N5O/c1-13-10-22(3)16-6-4-5-7-17(16)23(11-13)19(25)15-12-24-18(8-9-20-24)21-14(15)2/h4-9,12-13H,10-11H2,1-3H3/t13-/m0/s1.
What are the key properties of [(3S)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-(5-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone?
[(3S)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-(5-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone has a molecular weight of 335.41 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-(5-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone is sourced from PubChem (CID 164625662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).