[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-yl)methanone

C14H19N7O2 — CID 74242618

IUPAC[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-yl)methanone
SMILESO=C(C1CCCCn2nnnc21)N1Cc2cnn(CCO)c2C1
InChIInChI=1S/C14H19N7O2/c22-6-5-20-12-9-19(8-10(12)7-15-20)14(23)11-3-1-2-4-21-13(11)16-17-18-21/h7,11,22H,1-6,8-9H2
InChIKeyJOKHAHKBMJRXDZ-UHFFFAOYSA-N
MW317.35 g/mol
LogP-0.33
Rot. Bonds3

About [1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-yl)methanone

[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-yl)methanone (PubChem CID 74242618) has the molecular formula C14H19N7O2 and a molecular weight of 317.35 g/mol. Its IUPAC name is [1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-yl)methanone.

Molecular Properties

Compound Name[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-yl)methanone
PubChem CID74242618
Molecular FormulaC14H19N7O2
Molecular Weight317.35 g/mol
Exact Mass317.16
IUPAC Name[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-yl)methanone
SMILESO=C(C1CCCCn2nnnc21)N1Cc2cnn(CCO)c2C1
InChIInChI=1S/C14H19N7O2/c22-6-5-20-12-9-19(8-10(12)7-15-20)14(23)11-3-1-2-4-21-13(11)16-17-18-21/h7,11,22H,1-6,8-9H2
InChIKeyJOKHAHKBMJRXDZ-UHFFFAOYSA-N
XLogP-0.33
TPSA101.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-yl)methanone?
The IUPAC name of [1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-yl)methanone (CID 74242618) is [1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-yl)methanone.
What is the SMILES notation for [1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-yl)methanone?
The canonical SMILES for [1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-yl)methanone is O=C(C1CCCCn2nnnc21)N1Cc2cnn(CCO)c2C1.
What is the InChIKey of [1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-yl)methanone?
The InChIKey is JOKHAHKBMJRXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N7O2/c22-6-5-20-12-9-19(8-10(12)7-15-20)14(23)11-3-1-2-4-21-13(11)16-17-18-21/h7,11,22H,1-6,8-9H2.
What are the key properties of [1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-yl)methanone?
[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-yl)methanone has a molecular weight of 317.35 g/mol, XLogP of -0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-yl)methanone is sourced from PubChem (CID 74242618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).