(S)-[5-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-phenylmethanol

C18H21N5O2 — CID 99982475

IUPAC(S)-[5-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-phenylmethanol
SMILESCc1nc(CN2CCCn3nc([C@@H](O)c4ccccc4)cc3C2)no1
InChIInChI=1S/C18H21N5O2/c1-13-19-17(21-25-13)12-22-8-5-9-23-15(11-22)10-16(20-23)18(24)14-6-3-2-4-7-14/h2-4,6-7,10,18,24H,5,8-9,11-12H2,1H3/t18-/m0/s1
InChIKeyFJTDTZMUHKEIHN-SFHVURJKSA-N
MW339.40 g/mol
LogP2.06
Rot. Bonds4

About (S)-[5-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-phenylmethanol

(S)-[5-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-phenylmethanol (PubChem CID 99982475) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is (S)-[5-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-phenylmethanol.

Molecular Properties

Compound Name(S)-[5-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-phenylmethanol
PubChem CID99982475
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name(S)-[5-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-phenylmethanol
SMILESCc1nc(CN2CCCn3nc([C@@H](O)c4ccccc4)cc3C2)no1
InChIInChI=1S/C18H21N5O2/c1-13-19-17(21-25-13)12-22-8-5-9-23-15(11-22)10-16(20-23)18(24)14-6-3-2-4-7-14/h2-4,6-7,10,18,24H,5,8-9,11-12H2,1H3/t18-/m0/s1
InChIKeyFJTDTZMUHKEIHN-SFHVURJKSA-N
XLogP2.06
TPSA80.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (S)-[5-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-phenylmethanol?
The IUPAC name of (S)-[5-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-phenylmethanol (CID 99982475) is (S)-[5-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-phenylmethanol.
What is the SMILES notation for (S)-[5-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-phenylmethanol?
The canonical SMILES for (S)-[5-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-phenylmethanol is Cc1nc(CN2CCCn3nc([C@@H](O)c4ccccc4)cc3C2)no1.
What is the InChIKey of (S)-[5-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-phenylmethanol?
The InChIKey is FJTDTZMUHKEIHN-SFHVURJKSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-13-19-17(21-25-13)12-22-8-5-9-23-15(11-22)10-16(20-23)18(24)14-6-3-2-4-7-14/h2-4,6-7,10,18,24H,5,8-9,11-12H2,1H3/t18-/m0/s1.
What are the key properties of (S)-[5-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-phenylmethanol?
(S)-[5-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-phenylmethanol has a molecular weight of 339.40 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[5-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-phenylmethanol is sourced from PubChem (CID 99982475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).