3-[4-(4-hydroxyphenyl)phenyl]-N-(pyridin-2-ylmethyl)-1,4-dihydroindeno[2,1-d]pyrazole-6-carboxamide

C29H22N4O2 — CID 135796852

IUPAC3-[4-(4-hydroxyphenyl)phenyl]-N-(pyridin-2-ylmethyl)-1,4-dihydroindeno[2,1-d]pyrazole-6-carboxamide
SMILESO=C(NCc1ccccn1)c1ccc2c(c1)Cc1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2
InChIInChI=1S/C29H22N4O2/c34-24-11-8-19(9-12-24)18-4-6-20(7-5-18)27-26-16-22-15-21(10-13-25(22)28(26)33-32-27)29(35)31-17-23-3-1-2-14-30-23/h1-15,34H,16-17H2,(H,31,35)(H,32,33)
InChIKeyGALUBKKRBHABCT-UHFFFAOYSA-N
MW458.52 g/mol
LogP5.35
Rot. Bonds5

About 3-[4-(4-hydroxyphenyl)phenyl]-N-(pyridin-2-ylmethyl)-1,4-dihydroindeno[2,1-d]pyrazole-6-carboxamide

3-[4-(4-hydroxyphenyl)phenyl]-N-(pyridin-2-ylmethyl)-1,4-dihydroindeno[2,1-d]pyrazole-6-carboxamide (PubChem CID 135796852) has the molecular formula C29H22N4O2 and a molecular weight of 458.52 g/mol. Its IUPAC name is 3-[4-(4-hydroxyphenyl)phenyl]-N-(pyridin-2-ylmethyl)-1,4-dihydroindeno[2,1-d]pyrazole-6-carboxamide.

Molecular Properties

Compound Name3-[4-(4-hydroxyphenyl)phenyl]-N-(pyridin-2-ylmethyl)-1,4-dihydroindeno[2,1-d]pyrazole-6-carboxamide
PubChem CID135796852
Molecular FormulaC29H22N4O2
Molecular Weight458.52 g/mol
Exact Mass458.17
IUPAC Name3-[4-(4-hydroxyphenyl)phenyl]-N-(pyridin-2-ylmethyl)-1,4-dihydroindeno[2,1-d]pyrazole-6-carboxamide
SMILESO=C(NCc1ccccn1)c1ccc2c(c1)Cc1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2
InChIInChI=1S/C29H22N4O2/c34-24-11-8-19(9-12-24)18-4-6-20(7-5-18)27-26-16-22-15-21(10-13-25(22)28(26)33-32-27)29(35)31-17-23-3-1-2-14-30-23/h1-15,34H,16-17H2,(H,31,35)(H,32,33)
InChIKeyGALUBKKRBHABCT-UHFFFAOYSA-N
XLogP5.35
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.52
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-hydroxyphenyl)phenyl]-N-(pyridin-2-ylmethyl)-1,4-dihydroindeno[2,1-d]pyrazole-6-carboxamide?
The IUPAC name of 3-[4-(4-hydroxyphenyl)phenyl]-N-(pyridin-2-ylmethyl)-1,4-dihydroindeno[2,1-d]pyrazole-6-carboxamide (CID 135796852) is 3-[4-(4-hydroxyphenyl)phenyl]-N-(pyridin-2-ylmethyl)-1,4-dihydroindeno[2,1-d]pyrazole-6-carboxamide.
What is the SMILES notation for 3-[4-(4-hydroxyphenyl)phenyl]-N-(pyridin-2-ylmethyl)-1,4-dihydroindeno[2,1-d]pyrazole-6-carboxamide?
The canonical SMILES for 3-[4-(4-hydroxyphenyl)phenyl]-N-(pyridin-2-ylmethyl)-1,4-dihydroindeno[2,1-d]pyrazole-6-carboxamide is O=C(NCc1ccccn1)c1ccc2c(c1)Cc1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2.
What is the InChIKey of 3-[4-(4-hydroxyphenyl)phenyl]-N-(pyridin-2-ylmethyl)-1,4-dihydroindeno[2,1-d]pyrazole-6-carboxamide?
The InChIKey is GALUBKKRBHABCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N4O2/c34-24-11-8-19(9-12-24)18-4-6-20(7-5-18)27-26-16-22-15-21(10-13-25(22)28(26)33-32-27)29(35)31-17-23-3-1-2-14-30-23/h1-15,34H,16-17H2,(H,31,35)(H,32,33).
What are the key properties of 3-[4-(4-hydroxyphenyl)phenyl]-N-(pyridin-2-ylmethyl)-1,4-dihydroindeno[2,1-d]pyrazole-6-carboxamide?
3-[4-(4-hydroxyphenyl)phenyl]-N-(pyridin-2-ylmethyl)-1,4-dihydroindeno[2,1-d]pyrazole-6-carboxamide has a molecular weight of 458.52 g/mol, XLogP of 5.35, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-hydroxyphenyl)phenyl]-N-(pyridin-2-ylmethyl)-1,4-dihydroindeno[2,1-d]pyrazole-6-carboxamide is sourced from PubChem (CID 135796852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).