4-[6-(imidazol-1-ylmethyl)-7-methoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]benzonitrile

C22H17N5O — CID 23661658

IUPAC4-[6-(imidazol-1-ylmethyl)-7-methoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]benzonitrile
SMILESCOc1cc2c(cc1Cn1ccnc1)Cc1c(-c3ccc(C#N)cc3)n[nH]c1-2
InChIInChI=1S/C22H17N5O/c1-28-20-10-18-16(8-17(20)12-27-7-6-24-13-27)9-19-21(25-26-22(18)19)15-4-2-14(11-23)3-5-15/h2-8,10,13H,9,12H2,1H3,(H,25,26)
InChIKeyXEPCYHKWASJTHM-UHFFFAOYSA-N
MW367.41 g/mol
LogP3.77
Rot. Bonds4

About 4-[6-(imidazol-1-ylmethyl)-7-methoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]benzonitrile

4-[6-(imidazol-1-ylmethyl)-7-methoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]benzonitrile (PubChem CID 23661658) has the molecular formula C22H17N5O and a molecular weight of 367.41 g/mol. Its IUPAC name is 4-[6-(imidazol-1-ylmethyl)-7-methoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-(imidazol-1-ylmethyl)-7-methoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]benzonitrile
PubChem CID23661658
Molecular FormulaC22H17N5O
Molecular Weight367.41 g/mol
Exact Mass367.14
IUPAC Name4-[6-(imidazol-1-ylmethyl)-7-methoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]benzonitrile
SMILESCOc1cc2c(cc1Cn1ccnc1)Cc1c(-c3ccc(C#N)cc3)n[nH]c1-2
InChIInChI=1S/C22H17N5O/c1-28-20-10-18-16(8-17(20)12-27-7-6-24-13-27)9-19-21(25-26-22(18)19)15-4-2-14(11-23)3-5-15/h2-8,10,13H,9,12H2,1H3,(H,25,26)
InChIKeyXEPCYHKWASJTHM-UHFFFAOYSA-N
XLogP3.77
TPSA79.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(imidazol-1-ylmethyl)-7-methoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]benzonitrile?
The IUPAC name of 4-[6-(imidazol-1-ylmethyl)-7-methoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]benzonitrile (CID 23661658) is 4-[6-(imidazol-1-ylmethyl)-7-methoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]benzonitrile.
What is the SMILES notation for 4-[6-(imidazol-1-ylmethyl)-7-methoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]benzonitrile?
The canonical SMILES for 4-[6-(imidazol-1-ylmethyl)-7-methoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]benzonitrile is COc1cc2c(cc1Cn1ccnc1)Cc1c(-c3ccc(C#N)cc3)n[nH]c1-2.
What is the InChIKey of 4-[6-(imidazol-1-ylmethyl)-7-methoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]benzonitrile?
The InChIKey is XEPCYHKWASJTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O/c1-28-20-10-18-16(8-17(20)12-27-7-6-24-13-27)9-19-21(25-26-22(18)19)15-4-2-14(11-23)3-5-15/h2-8,10,13H,9,12H2,1H3,(H,25,26).
What are the key properties of 4-[6-(imidazol-1-ylmethyl)-7-methoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]benzonitrile?
4-[6-(imidazol-1-ylmethyl)-7-methoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]benzonitrile has a molecular weight of 367.41 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(imidazol-1-ylmethyl)-7-methoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]benzonitrile is sourced from PubChem (CID 23661658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).