4-[[2-(1,2-dihydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-2-methyl-1H-pyrimidin-6-one

C15H21N5O3 — CID 136665005

IUPAC4-[[2-(1,2-dihydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(CN2CCCn3nc(C(O)CO)cc3C2)cc(=O)[nH]1
InChIInChI=1S/C15H21N5O3/c1-10-16-11(5-15(23)17-10)7-19-3-2-4-20-12(8-19)6-13(18-20)14(22)9-21/h5-6,14,21-22H,2-4,7-9H2,1H3,(H,16,17,23)
InChIKeyLARRPBXEIYPXME-UHFFFAOYSA-N
MW319.37 g/mol
LogP-0.29
Rot. Bonds4

About 4-[[2-(1,2-dihydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-2-methyl-1H-pyrimidin-6-one

4-[[2-(1,2-dihydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 136665005) has the molecular formula C15H21N5O3 and a molecular weight of 319.37 g/mol. Its IUPAC name is 4-[[2-(1,2-dihydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[[2-(1,2-dihydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-2-methyl-1H-pyrimidin-6-one
PubChem CID136665005
Molecular FormulaC15H21N5O3
Molecular Weight319.37 g/mol
Exact Mass319.16
IUPAC Name4-[[2-(1,2-dihydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(CN2CCCn3nc(C(O)CO)cc3C2)cc(=O)[nH]1
InChIInChI=1S/C15H21N5O3/c1-10-16-11(5-15(23)17-10)7-19-3-2-4-20-12(8-19)6-13(18-20)14(22)9-21/h5-6,14,21-22H,2-4,7-9H2,1H3,(H,16,17,23)
InChIKeyLARRPBXEIYPXME-UHFFFAOYSA-N
XLogP-0.29
TPSA107.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[2-(1,2-dihydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-2-methyl-1H-pyrimidin-6-one with MolForge

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Related Compounds

1-[5-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol
CID 91796367
(1S)-1-[5-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol
CID 99996909
(1S)-1-[5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol
CID 99972274
1-[5-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]ethane-1,2-diol
CID 90648602
9-hydroxy-2-[[2-[(1R)-1-hydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 99990684
1-[5-(2,2-diphenylethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol
CID 90653195
1-[5-[[4-(furan-2-yl)phenyl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol
CID 90648291
4-[2-[2-[(1S)-1,2-dihydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 99971845
1-[5-[(5-propylfuran-2-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]ethane-1,2-diol
CID 90650070
3-[2-[2-[(1S)-1,2-dihydroxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione
CID 99972911
1-[5-[2-(1,3-thiazol-4-yl)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol
CID 91795721
1-[5-[(2-phenyl-1,3-oxazol-4-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]ethane-1,2-diol
CID 90652099

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1,2-dihydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[[2-(1,2-dihydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-2-methyl-1H-pyrimidin-6-one (CID 136665005) is 4-[[2-(1,2-dihydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[[2-(1,2-dihydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[[2-(1,2-dihydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-2-methyl-1H-pyrimidin-6-one is Cc1nc(CN2CCCn3nc(C(O)CO)cc3C2)cc(=O)[nH]1.
What is the InChIKey of 4-[[2-(1,2-dihydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is LARRPBXEIYPXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O3/c1-10-16-11(5-15(23)17-10)7-19-3-2-4-20-12(8-19)6-13(18-20)14(22)9-21/h5-6,14,21-22H,2-4,7-9H2,1H3,(H,16,17,23).
What are the key properties of 4-[[2-(1,2-dihydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-2-methyl-1H-pyrimidin-6-one?
4-[[2-(1,2-dihydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 319.37 g/mol, XLogP of -0.29, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1,2-dihydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136665005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).