[2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone

C16H21N5O3 — CID 91762983

IUPAC[2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone
SMILESCC(O)c1cc2n(n1)CCCN(C(=O)c1n[nH]c3c1COCC3)C2
InChIInChI=1S/C16H21N5O3/c1-10(22)14-7-11-8-20(4-2-5-21(11)19-14)16(23)15-12-9-24-6-3-13(12)17-18-15/h7,10,22H,2-6,8-9H2,1H3,(H,17,18)
InChIKeyVPXNNSCNSQDMCN-UHFFFAOYSA-N
MW331.38 g/mol
LogP0.78
Rot. Bonds2

About [2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone

[2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone (PubChem CID 91762983) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is [2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone
PubChem CID91762983
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Name[2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone
SMILESCC(O)c1cc2n(n1)CCCN(C(=O)c1n[nH]c3c1COCC3)C2
InChIInChI=1S/C16H21N5O3/c1-10(22)14-7-11-8-20(4-2-5-21(11)19-14)16(23)15-12-9-24-6-3-13(12)17-18-15/h7,10,22H,2-6,8-9H2,1H3,(H,17,18)
InChIKeyVPXNNSCNSQDMCN-UHFFFAOYSA-N
XLogP0.78
TPSA96.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone?
The IUPAC name of [2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone (CID 91762983) is [2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone.
What is the SMILES notation for [2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone?
The canonical SMILES for [2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone is CC(O)c1cc2n(n1)CCCN(C(=O)c1n[nH]c3c1COCC3)C2.
What is the InChIKey of [2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone?
The InChIKey is VPXNNSCNSQDMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-10(22)14-7-11-8-20(4-2-5-21(11)19-14)16(23)15-12-9-24-6-3-13(12)17-18-15/h7,10,22H,2-6,8-9H2,1H3,(H,17,18).
What are the key properties of [2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone?
[2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone has a molecular weight of 331.38 g/mol, XLogP of 0.78, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone is sourced from PubChem (CID 91762983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).