(1R)-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 99974181

IUPAC(1R)-1-[5-[3-(tetrazol-1-yl)propyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol
SMILESOC[C@H](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/t13-/m0/s1
InChIKeyFQCVJOJFTOZGBA-ZDUSSCGKSA-N
MW307.36 g/mol
LogP-0.81
Rot. Bonds6

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

(1R)-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 99974181) has the molecular formula C13H21N7O2 and a molecular weight of 307.36 g/mol. Its IUPAC name is (1R)-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 Name(1R)-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 CID99974181
Molecular FormulaC13H21N7O2
Molecular Weight307.36 g/mol
Exact Mass307.18
IUPAC Name(1R)-1-[5-[3-(tetrazol-1-yl)propyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol
SMILESOC[C@H](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/t13-/m0/s1
InChIKeyFQCVJOJFTOZGBA-ZDUSSCGKSA-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 (1R)-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 (1R)-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 99974181) is (1R)-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 (1R)-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 (1R)-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 OC[C@H](O)c1cc2n(n1)CCCN(CCCn1cnnn1)C2.
What is the InChIKey of (1R)-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-ZDUSSCGKSA-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/t13-/m0/s1.
What are the key properties of (1R)-1-[5-[3-(tetrazol-1-yl)propyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol?
(1R)-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 (1R)-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 99974181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).