(2R)-1-[(4S)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-3-pyrazol-1-ylpropan-2-ol

C17H24N4O — CID 98792881

IUPAC(2R)-1-[(4S)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-3-pyrazol-1-ylpropan-2-ol
SMILESC[C@H]1CCN(C)c2ccccc2N1C[C@@H](O)Cn1cccn1
InChIInChI=1S/C17H24N4O/c1-14-8-11-19(2)16-6-3-4-7-17(16)21(14)13-15(22)12-20-10-5-9-18-20/h3-7,9-10,14-15,22H,8,11-13H2,1-2H3/t14-,15-/m0/s1
InChIKeyVQHDHOJVJBQVTR-GJZGRUSLSA-N
MW300.41 g/mol
LogP1.98
Rot. Bonds4

About (2R)-1-[(4S)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-3-pyrazol-1-ylpropan-2-ol

(2R)-1-[(4S)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-3-pyrazol-1-ylpropan-2-ol (PubChem CID 98792881) has the molecular formula C17H24N4O and a molecular weight of 300.41 g/mol. Its IUPAC name is (2R)-1-[(4S)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-3-pyrazol-1-ylpropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[(4S)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-3-pyrazol-1-ylpropan-2-ol
PubChem CID98792881
Molecular FormulaC17H24N4O
Molecular Weight300.41 g/mol
Exact Mass300.20
IUPAC Name(2R)-1-[(4S)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-3-pyrazol-1-ylpropan-2-ol
SMILESC[C@H]1CCN(C)c2ccccc2N1C[C@@H](O)Cn1cccn1
InChIInChI=1S/C17H24N4O/c1-14-8-11-19(2)16-6-3-4-7-17(16)21(14)13-15(22)12-20-10-5-9-18-20/h3-7,9-10,14-15,22H,8,11-13H2,1-2H3/t14-,15-/m0/s1
InChIKeyVQHDHOJVJBQVTR-GJZGRUSLSA-N
XLogP1.98
TPSA44.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(4S)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-3-pyrazol-1-ylpropan-2-ol?
The IUPAC name of (2R)-1-[(4S)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-3-pyrazol-1-ylpropan-2-ol (CID 98792881) is (2R)-1-[(4S)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-3-pyrazol-1-ylpropan-2-ol.
What is the SMILES notation for (2R)-1-[(4S)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-3-pyrazol-1-ylpropan-2-ol?
The canonical SMILES for (2R)-1-[(4S)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-3-pyrazol-1-ylpropan-2-ol is C[C@H]1CCN(C)c2ccccc2N1C[C@@H](O)Cn1cccn1.
What is the InChIKey of (2R)-1-[(4S)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-3-pyrazol-1-ylpropan-2-ol?
The InChIKey is VQHDHOJVJBQVTR-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H24N4O/c1-14-8-11-19(2)16-6-3-4-7-17(16)21(14)13-15(22)12-20-10-5-9-18-20/h3-7,9-10,14-15,22H,8,11-13H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of (2R)-1-[(4S)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-3-pyrazol-1-ylpropan-2-ol?
(2R)-1-[(4S)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-3-pyrazol-1-ylpropan-2-ol has a molecular weight of 300.41 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(4S)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-3-pyrazol-1-ylpropan-2-ol is sourced from PubChem (CID 98792881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).