2-chloro-4-[[4-(4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-3-yl)phenoxy]methyl]benzonitrile

C25H18ClN5O2 — CID 118408082

IUPAC2-chloro-4-[[4-(4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-3-yl)phenoxy]methyl]benzonitrile
SMILESN#Cc1ccc(COc2ccc(-c3c(-c4ccncc4)nn4c3C(=O)NCC4)cc2)cc1Cl
InChIInChI=1S/C25H18ClN5O2/c26-21-13-16(1-2-19(21)14-27)15-33-20-5-3-17(4-6-20)22-23(18-7-9-28-10-8-18)30-31-12-11-29-25(32)24(22)31/h1-10,13H,11-12,15H2,(H,29,32)
InChIKeyLBMPQWANCQOZNM-UHFFFAOYSA-N
MW455.91 g/mol
LogP4.46
Rot. Bonds5

About 2-chloro-4-[[4-(4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-3-yl)phenoxy]methyl]benzonitrile

2-chloro-4-[[4-(4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-3-yl)phenoxy]methyl]benzonitrile (PubChem CID 118408082) has the molecular formula C25H18ClN5O2 and a molecular weight of 455.91 g/mol. Its IUPAC name is 2-chloro-4-[[4-(4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-3-yl)phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[[4-(4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-3-yl)phenoxy]methyl]benzonitrile
PubChem CID118408082
Molecular FormulaC25H18ClN5O2
Molecular Weight455.91 g/mol
Exact Mass455.11
IUPAC Name2-chloro-4-[[4-(4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-3-yl)phenoxy]methyl]benzonitrile
SMILESN#Cc1ccc(COc2ccc(-c3c(-c4ccncc4)nn4c3C(=O)NCC4)cc2)cc1Cl
InChIInChI=1S/C25H18ClN5O2/c26-21-13-16(1-2-19(21)14-27)15-33-20-5-3-17(4-6-20)22-23(18-7-9-28-10-8-18)30-31-12-11-29-25(32)24(22)31/h1-10,13H,11-12,15H2,(H,29,32)
InChIKeyLBMPQWANCQOZNM-UHFFFAOYSA-N
XLogP4.46
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.91
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-chloro-4-[[4-(4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-3-yl)phenoxy]methyl]benzonitrile with MolForge

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Related Compounds

1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methyl-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide
CID 44448445
1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide
CID 44448486
1-({5-Chloro-2-[(phenylmethyl)oxy]phenyl}methyl)-5-methyl-N-(2-pyridinylmethyl)-1H-pyrazole-3-carboxamide
CID 44448488
4-[4-(3-Chlorophenyl)-1h-Pyrazol-5-Yl]-N-(2,3-Dihydro-1-Benzofuran-5-Ylmethyl)-1h-Pyrrole-2-Carboxamide
CID 135566737
N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-4-methoxybenzamide
CID 155523161
US10172845, Example 681
CID 134435571
5-[(6-Chloro-3-pyridinyl)methyl]-2-(4-methoxyphenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 44589392
3-(4-((2-CL-Benzyl)oxy)PH)N'-(2-pyridinylmethylene)-1H-pyrazole-5-carbohydrazide
CID 6888253
3-(4-((2-CL-Benzyl)oxy)PH)N'-(3-pyridinylmethylene)-1H-pyrazole-5-carbohydrazide
CID 6888880
N-Cyclohexyl-2-(4-ethoxyphenyl)-6-methyl-4-oxo-5-[(pyridin-2-YL)methyl]-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-6-carboxamide
CID 50756690
1-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-5-methyl-N-(pyridin-2-ylmethyl)pyrazole-3-carboxamide
CID 57875630
1-[[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]-5-methyl-N-(pyridin-2-ylmethyl)pyrazole-3-carboxamide
CID 57875649

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[4-(4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-3-yl)phenoxy]methyl]benzonitrile?
The IUPAC name of 2-chloro-4-[[4-(4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-3-yl)phenoxy]methyl]benzonitrile (CID 118408082) is 2-chloro-4-[[4-(4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-3-yl)phenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[[4-(4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-3-yl)phenoxy]methyl]benzonitrile?
The canonical SMILES for 2-chloro-4-[[4-(4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-3-yl)phenoxy]methyl]benzonitrile is N#Cc1ccc(COc2ccc(-c3c(-c4ccncc4)nn4c3C(=O)NCC4)cc2)cc1Cl.
What is the InChIKey of 2-chloro-4-[[4-(4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-3-yl)phenoxy]methyl]benzonitrile?
The InChIKey is LBMPQWANCQOZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN5O2/c26-21-13-16(1-2-19(21)14-27)15-33-20-5-3-17(4-6-20)22-23(18-7-9-28-10-8-18)30-31-12-11-29-25(32)24(22)31/h1-10,13H,11-12,15H2,(H,29,32).
What are the key properties of 2-chloro-4-[[4-(4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-3-yl)phenoxy]methyl]benzonitrile?
2-chloro-4-[[4-(4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-3-yl)phenoxy]methyl]benzonitrile has a molecular weight of 455.91 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[4-(4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-3-yl)phenoxy]methyl]benzonitrile is sourced from PubChem (CID 118408082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).