1-[5-[3-(tetrazol-1-yl)propyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol

C13H21N7O2 — CID 91774103

IUPAC1-[5-[3-(tetrazol-1-yl)propyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol
SMILESOCC(O)c1cc2n(n1)CCCN(CCCn1cnnn1)C2
InChIInChI=1S/C13H21N7O2/c21-9-13(22)12-7-11-8-18(4-2-6-20(11)15-12)3-1-5-19-10-14-16-17-19/h7,10,13,21-22H,1-6,8-9H2
InChIKeyFQCVJOJFTOZGBA-UHFFFAOYSA-N
MW307.36 g/mol
LogP-0.81
Rot. Bonds6

About 1-[5-[3-(tetrazol-1-yl)propyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol

1-[5-[3-(tetrazol-1-yl)propyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol (PubChem CID 91774103) has the molecular formula C13H21N7O2 and a molecular weight of 307.36 g/mol. Its IUPAC name is 1-[5-[3-(tetrazol-1-yl)propyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[5-[3-(tetrazol-1-yl)propyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol
PubChem CID91774103
Molecular FormulaC13H21N7O2
Molecular Weight307.36 g/mol
Exact Mass307.18
IUPAC Name1-[5-[3-(tetrazol-1-yl)propyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol
SMILESOCC(O)c1cc2n(n1)CCCN(CCCn1cnnn1)C2
InChIInChI=1S/C13H21N7O2/c21-9-13(22)12-7-11-8-18(4-2-6-20(11)15-12)3-1-5-19-10-14-16-17-19/h7,10,13,21-22H,1-6,8-9H2
InChIKeyFQCVJOJFTOZGBA-UHFFFAOYSA-N
XLogP-0.81
TPSA105.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 5-0.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-(tetrazol-1-yl)propyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol?
The IUPAC name of 1-[5-[3-(tetrazol-1-yl)propyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol (CID 91774103) is 1-[5-[3-(tetrazol-1-yl)propyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol.
What is the SMILES notation for 1-[5-[3-(tetrazol-1-yl)propyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol?
The canonical SMILES for 1-[5-[3-(tetrazol-1-yl)propyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol is OCC(O)c1cc2n(n1)CCCN(CCCn1cnnn1)C2.
What is the InChIKey of 1-[5-[3-(tetrazol-1-yl)propyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol?
The InChIKey is FQCVJOJFTOZGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N7O2/c21-9-13(22)12-7-11-8-18(4-2-6-20(11)15-12)3-1-5-19-10-14-16-17-19/h7,10,13,21-22H,1-6,8-9H2.
What are the key properties of 1-[5-[3-(tetrazol-1-yl)propyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol?
1-[5-[3-(tetrazol-1-yl)propyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol has a molecular weight of 307.36 g/mol, XLogP of -0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-(tetrazol-1-yl)propyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol is sourced from PubChem (CID 91774103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).