1-[2-(1,2-dihydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-(5-methyltetrazol-1-yl)propan-1-one

C14H21N7O3 — CID 91765991

IUPAC1-[2-(1,2-dihydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-(5-methyltetrazol-1-yl)propan-1-one
SMILESCc1nnnn1CCC(=O)N1CCCn2nc(C(O)CO)cc2C1
InChIInChI=1S/C14H21N7O3/c1-10-15-17-18-20(10)6-3-14(24)19-4-2-5-21-11(8-19)7-12(16-21)13(23)9-22/h7,13,22-23H,2-6,8-9H2,1H3
InChIKeyJKKAMZZKKPXNTO-UHFFFAOYSA-N
MW335.37 g/mol
LogP-0.97
Rot. Bonds5

About 1-[2-(1,2-dihydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-(5-methyltetrazol-1-yl)propan-1-one

1-[2-(1,2-dihydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-(5-methyltetrazol-1-yl)propan-1-one (PubChem CID 91765991) has the molecular formula C14H21N7O3 and a molecular weight of 335.37 g/mol. Its IUPAC name is 1-[2-(1,2-dihydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-(5-methyltetrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[2-(1,2-dihydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-(5-methyltetrazol-1-yl)propan-1-one
PubChem CID91765991
Molecular FormulaC14H21N7O3
Molecular Weight335.37 g/mol
Exact Mass335.17
IUPAC Name1-[2-(1,2-dihydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-(5-methyltetrazol-1-yl)propan-1-one
SMILESCc1nnnn1CCC(=O)N1CCCn2nc(C(O)CO)cc2C1
InChIInChI=1S/C14H21N7O3/c1-10-15-17-18-20(10)6-3-14(24)19-4-2-5-21-11(8-19)7-12(16-21)13(23)9-22/h7,13,22-23H,2-6,8-9H2,1H3
InChIKeyJKKAMZZKKPXNTO-UHFFFAOYSA-N
XLogP-0.97
TPSA122.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 5-0.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[2-(1,2-dihydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-(5-methyltetrazol-1-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,2-dihydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-(5-methyltetrazol-1-yl)propan-1-one?
The IUPAC name of 1-[2-(1,2-dihydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-(5-methyltetrazol-1-yl)propan-1-one (CID 91765991) is 1-[2-(1,2-dihydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-(5-methyltetrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[2-(1,2-dihydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-(5-methyltetrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[2-(1,2-dihydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-(5-methyltetrazol-1-yl)propan-1-one is Cc1nnnn1CCC(=O)N1CCCn2nc(C(O)CO)cc2C1.
What is the InChIKey of 1-[2-(1,2-dihydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-(5-methyltetrazol-1-yl)propan-1-one?
The InChIKey is JKKAMZZKKPXNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N7O3/c1-10-15-17-18-20(10)6-3-14(24)19-4-2-5-21-11(8-19)7-12(16-21)13(23)9-22/h7,13,22-23H,2-6,8-9H2,1H3.
What are the key properties of 1-[2-(1,2-dihydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-(5-methyltetrazol-1-yl)propan-1-one?
1-[2-(1,2-dihydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-(5-methyltetrazol-1-yl)propan-1-one has a molecular weight of 335.37 g/mol, XLogP of -0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,2-dihydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-(5-methyltetrazol-1-yl)propan-1-one is sourced from PubChem (CID 91765991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).