2-[4-[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)triazol-4-yl]phenyl]acetic acid

C17H17N5O2 — CID 167897767

IUPAC2-[4-[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)triazol-4-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(-c2cn(Cc3n[nH]c4c3CCC4)nn2)cc1
InChIInChI=1S/C17H17N5O2/c23-17(24)8-11-4-6-12(7-5-11)15-9-22(21-20-15)10-16-13-2-1-3-14(13)18-19-16/h4-7,9H,1-3,8,10H2,(H,18,19)(H,23,24)
InChIKeyODWUJSRMTQNJMX-UHFFFAOYSA-N
MW323.36 g/mol
LogP1.83
Rot. Bonds5

About 2-[4-[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)triazol-4-yl]phenyl]acetic acid

2-[4-[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)triazol-4-yl]phenyl]acetic acid (PubChem CID 167897767) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is 2-[4-[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)triazol-4-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)triazol-4-yl]phenyl]acetic acid
PubChem CID167897767
Molecular FormulaC17H17N5O2
Molecular Weight323.36 g/mol
Exact Mass323.14
IUPAC Name2-[4-[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)triazol-4-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(-c2cn(Cc3n[nH]c4c3CCC4)nn2)cc1
InChIInChI=1S/C17H17N5O2/c23-17(24)8-11-4-6-12(7-5-11)15-9-22(21-20-15)10-16-13-2-1-3-14(13)18-19-16/h4-7,9H,1-3,8,10H2,(H,18,19)(H,23,24)
InChIKeyODWUJSRMTQNJMX-UHFFFAOYSA-N
XLogP1.83
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)triazol-4-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)triazol-4-yl]phenyl]acetic acid (CID 167897767) is 2-[4-[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)triazol-4-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)triazol-4-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)triazol-4-yl]phenyl]acetic acid is O=C(O)Cc1ccc(-c2cn(Cc3n[nH]c4c3CCC4)nn2)cc1.
What is the InChIKey of 2-[4-[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)triazol-4-yl]phenyl]acetic acid?
The InChIKey is ODWUJSRMTQNJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2/c23-17(24)8-11-4-6-12(7-5-11)15-9-22(21-20-15)10-16-13-2-1-3-14(13)18-19-16/h4-7,9H,1-3,8,10H2,(H,18,19)(H,23,24).
What are the key properties of 2-[4-[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)triazol-4-yl]phenyl]acetic acid?
2-[4-[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)triazol-4-yl]phenyl]acetic acid has a molecular weight of 323.36 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)triazol-4-yl]phenyl]acetic acid is sourced from PubChem (CID 167897767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).