7-(2-methoxy-1-pyrazol-1-ylethyl)-2-(1H-pyrazol-4-yl)-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]tridecane

C19H27N5O2S — CID 169086725

IUPAC7-(2-methoxy-1-pyrazol-1-ylethyl)-2-(1H-pyrazol-4-yl)-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]tridecane
SMILESCOCC(C1NCC2SC(c3cn[nH]c3)C3OCCCC1C23)n1cccn1
InChIInChI=1S/C19H27N5O2S/c1-25-11-14(24-6-3-5-23-24)17-13-4-2-7-26-18-16(13)15(10-20-17)27-19(18)12-8-21-22-9-12/h3,5-6,8-9,13-20H,2,4,7,10-11H2,1H3,(H,21,22)
InChIKeySDNXQDHPTDWPHM-UHFFFAOYSA-N
MW389.53 g/mol
LogP2.03
Rot. Bonds5

About 7-(2-methoxy-1-pyrazol-1-ylethyl)-2-(1H-pyrazol-4-yl)-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]tridecane

7-(2-methoxy-1-pyrazol-1-ylethyl)-2-(1H-pyrazol-4-yl)-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]tridecane (PubChem CID 169086725) has the molecular formula C19H27N5O2S and a molecular weight of 389.53 g/mol. Its IUPAC name is 7-(2-methoxy-1-pyrazol-1-ylethyl)-2-(1H-pyrazol-4-yl)-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]tridecane.

Molecular Properties

Compound Name7-(2-methoxy-1-pyrazol-1-ylethyl)-2-(1H-pyrazol-4-yl)-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]tridecane
PubChem CID169086725
Molecular FormulaC19H27N5O2S
Molecular Weight389.53 g/mol
Exact Mass389.19
IUPAC Name7-(2-methoxy-1-pyrazol-1-ylethyl)-2-(1H-pyrazol-4-yl)-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]tridecane
SMILESCOCC(C1NCC2SC(c3cn[nH]c3)C3OCCCC1C23)n1cccn1
InChIInChI=1S/C19H27N5O2S/c1-25-11-14(24-6-3-5-23-24)17-13-4-2-7-26-18-16(13)15(10-20-17)27-19(18)12-8-21-22-9-12/h3,5-6,8-9,13-20H,2,4,7,10-11H2,1H3,(H,21,22)
InChIKeySDNXQDHPTDWPHM-UHFFFAOYSA-N
XLogP2.03
TPSA76.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.53
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(2-methoxy-1-pyrazol-1-ylethyl)-2-(1H-pyrazol-4-yl)-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]tridecane?
The IUPAC name of 7-(2-methoxy-1-pyrazol-1-ylethyl)-2-(1H-pyrazol-4-yl)-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]tridecane (CID 169086725) is 7-(2-methoxy-1-pyrazol-1-ylethyl)-2-(1H-pyrazol-4-yl)-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]tridecane.
What is the SMILES notation for 7-(2-methoxy-1-pyrazol-1-ylethyl)-2-(1H-pyrazol-4-yl)-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]tridecane?
The canonical SMILES for 7-(2-methoxy-1-pyrazol-1-ylethyl)-2-(1H-pyrazol-4-yl)-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]tridecane is COCC(C1NCC2SC(c3cn[nH]c3)C3OCCCC1C23)n1cccn1.
What is the InChIKey of 7-(2-methoxy-1-pyrazol-1-ylethyl)-2-(1H-pyrazol-4-yl)-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]tridecane?
The InChIKey is SDNXQDHPTDWPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2S/c1-25-11-14(24-6-3-5-23-24)17-13-4-2-7-26-18-16(13)15(10-20-17)27-19(18)12-8-21-22-9-12/h3,5-6,8-9,13-20H,2,4,7,10-11H2,1H3,(H,21,22).
What are the key properties of 7-(2-methoxy-1-pyrazol-1-ylethyl)-2-(1H-pyrazol-4-yl)-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]tridecane?
7-(2-methoxy-1-pyrazol-1-ylethyl)-2-(1H-pyrazol-4-yl)-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]tridecane has a molecular weight of 389.53 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methoxy-1-pyrazol-1-ylethyl)-2-(1H-pyrazol-4-yl)-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]tridecane is sourced from PubChem (CID 169086725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).