4-[[2-[4-chloro-2-(methoxymethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]methyl]benzonitrile

C23H21ClN4O2 — CID 144910451

IUPAC4-[[2-[4-chloro-2-(methoxymethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]methyl]benzonitrile
SMILESCOCc1cc(Cl)ccc1-c1cc2n(n1)C(C)CN(Cc1ccc(C#N)cc1)C2=O
InChIInChI=1S/C23H21ClN4O2/c1-15-12-27(13-17-5-3-16(11-25)4-6-17)23(29)22-10-21(26-28(15)22)20-8-7-19(24)9-18(20)14-30-2/h3-10,15H,12-14H2,1-2H3
InChIKeyVZLZDDXJXAQMFS-UHFFFAOYSA-N
MW420.90 g/mol
LogP4.44
Rot. Bonds5

About 4-[[2-[4-chloro-2-(methoxymethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]methyl]benzonitrile

4-[[2-[4-chloro-2-(methoxymethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]methyl]benzonitrile (PubChem CID 144910451) has the molecular formula C23H21ClN4O2 and a molecular weight of 420.90 g/mol. Its IUPAC name is 4-[[2-[4-chloro-2-(methoxymethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-[4-chloro-2-(methoxymethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]methyl]benzonitrile
PubChem CID144910451
Molecular FormulaC23H21ClN4O2
Molecular Weight420.90 g/mol
Exact Mass420.14
IUPAC Name4-[[2-[4-chloro-2-(methoxymethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]methyl]benzonitrile
SMILESCOCc1cc(Cl)ccc1-c1cc2n(n1)C(C)CN(Cc1ccc(C#N)cc1)C2=O
InChIInChI=1S/C23H21ClN4O2/c1-15-12-27(13-17-5-3-16(11-25)4-6-17)23(29)22-10-21(26-28(15)22)20-8-7-19(24)9-18(20)14-30-2/h3-10,15H,12-14H2,1-2H3
InChIKeyVZLZDDXJXAQMFS-UHFFFAOYSA-N
XLogP4.44
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(11Z)-5-chloro-9,18-dioxo-8,17,20,21-tetrazatetracyclo[17.2.1.02,7.015,20]docosa-1(21),2(7),3,5,11,19(22)-hexaen-17-yl]methyl]benzonitrile
CID 137060444
4-[[(11E)-5-chloro-9,18-dioxo-8,17,20,21-tetrazatetracyclo[17.2.1.02,7.015,20]docosa-1(21),2(7),3,5,11,19(22)-hexaen-17-yl]methyl]benzonitrile
CID 137060446
4-[[2-(4-methylphenyl)-4-oxo-7-propyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]methyl]benzonitrile
CID 144910112
methyl N-[2-[(7S)-5-[(3-aminopropanoylamino)methyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]-5-cyanophenyl]carbamate
CID 145264701
1-[2-[5-[(4-ethynylphenyl)methyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]-5-methylphenyl]-1,3-dimethylurea
CID 137444105
N-[[2-[4-cyano-2-(methylamino)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]methyl]-2-fluorocyclopropane-1-carboxamide
CID 145264689
N-(2-cyanoethyl)-2-[2-[2-[(2-methoxyacetyl)amino]-4-(methylaminomethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]-N-methylacetamide
CID 144910141
5-benzyl-7-methyl-2-(pyridin-2-yloxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 123605403
N-[5-cyano-2-[(7S)-7-methyl-4-oxo-5-[[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]phenyl]cyclopropanecarboxamide
CID 145264603
N-[2-[(7S)-5-[[[3-amino-2-(methyliminomethyl)prop-2-enoyl]amino]methyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]-5-cyanophenyl]cyclopropanecarboxamide
CID 145264623
2-benzyl-5-[(7S)-2-(4-chlorophenyl)-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]-4-oxopentanoic acid
CID 158201244
2-bromo-5-[(4-isocyanophenyl)methyl]-7-propyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;2-(4-chlorophenyl)-5-[(4-isocyanophenyl)methyl]-7-propyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 161247708

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-chloro-2-(methoxymethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]methyl]benzonitrile?
The IUPAC name of 4-[[2-[4-chloro-2-(methoxymethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]methyl]benzonitrile (CID 144910451) is 4-[[2-[4-chloro-2-(methoxymethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[2-[4-chloro-2-(methoxymethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[2-[4-chloro-2-(methoxymethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]methyl]benzonitrile is COCc1cc(Cl)ccc1-c1cc2n(n1)C(C)CN(Cc1ccc(C#N)cc1)C2=O.
What is the InChIKey of 4-[[2-[4-chloro-2-(methoxymethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]methyl]benzonitrile?
The InChIKey is VZLZDDXJXAQMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O2/c1-15-12-27(13-17-5-3-16(11-25)4-6-17)23(29)22-10-21(26-28(15)22)20-8-7-19(24)9-18(20)14-30-2/h3-10,15H,12-14H2,1-2H3.
What are the key properties of 4-[[2-[4-chloro-2-(methoxymethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]methyl]benzonitrile?
4-[[2-[4-chloro-2-(methoxymethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]methyl]benzonitrile has a molecular weight of 420.90 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-chloro-2-(methoxymethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]methyl]benzonitrile is sourced from PubChem (CID 144910451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).