4-[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl]oxybenzonitrile

C27H19N5O — CID 24776253

IUPAC4-[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl]oxybenzonitrile
SMILESN#Cc1ccc(Oc2ccc3c(-c4c(-c5ccccn5)nn5c4CCC5)ccnc3c2)cc1
InChIInChI=1S/C27H19N5O/c28-17-18-6-8-19(9-7-18)33-20-10-11-21-22(12-14-30-24(21)16-20)26-25-5-3-15-32(25)31-27(26)23-4-1-2-13-29-23/h1-2,4,6-14,16H,3,5,15H2
InChIKeyPPXCEILRLLPYFZ-UHFFFAOYSA-N
MW429.48 g/mol
LogP5.77
Rot. Bonds4

About 4-[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl]oxybenzonitrile

4-[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl]oxybenzonitrile (PubChem CID 24776253) has the molecular formula C27H19N5O and a molecular weight of 429.48 g/mol. Its IUPAC name is 4-[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl]oxybenzonitrile
PubChem CID24776253
Molecular FormulaC27H19N5O
Molecular Weight429.48 g/mol
Exact Mass429.16
IUPAC Name4-[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl]oxybenzonitrile
SMILESN#Cc1ccc(Oc2ccc3c(-c4c(-c5ccccn5)nn5c4CCC5)ccnc3c2)cc1
InChIInChI=1S/C27H19N5O/c28-17-18-6-8-19(9-7-18)33-20-10-11-21-22(12-14-30-24(21)16-20)26-25-5-3-15-32(25)31-27(26)23-4-1-2-13-29-23/h1-2,4,6-14,16H,3,5,15H2
InChIKeyPPXCEILRLLPYFZ-UHFFFAOYSA-N
XLogP5.77
TPSA76.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.48
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl]oxybenzonitrile?
The IUPAC name of 4-[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl]oxybenzonitrile (CID 24776253) is 4-[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl]oxybenzonitrile.
What is the SMILES notation for 4-[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl]oxybenzonitrile?
The canonical SMILES for 4-[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl]oxybenzonitrile is N#Cc1ccc(Oc2ccc3c(-c4c(-c5ccccn5)nn5c4CCC5)ccnc3c2)cc1.
What is the InChIKey of 4-[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl]oxybenzonitrile?
The InChIKey is PPXCEILRLLPYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N5O/c28-17-18-6-8-19(9-7-18)33-20-10-11-21-22(12-14-30-24(21)16-20)26-25-5-3-15-32(25)31-27(26)23-4-1-2-13-29-23/h1-2,4,6-14,16H,3,5,15H2.
What are the key properties of 4-[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl]oxybenzonitrile?
4-[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl]oxybenzonitrile has a molecular weight of 429.48 g/mol, XLogP of 5.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl]oxybenzonitrile is sourced from PubChem (CID 24776253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).