7-chloro-2-N-(4-cyanophenyl)-6-cyclohexa-2,4-dien-1-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide

C22H20ClN5O2 — CID 142221620

IUPAC7-chloro-2-N-(4-cyanophenyl)-6-cyclohexa-2,4-dien-1-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide
SMILESN#Cc1ccc(NC(=O)N2CCn3c(c(C(N)=O)c(Cl)c3C3C=CC=CC3)C2)cc1
InChIInChI=1S/C22H20ClN5O2/c23-19-18(21(25)29)17-13-27(22(30)26-16-8-6-14(12-24)7-9-16)10-11-28(17)20(19)15-4-2-1-3-5-15/h1-4,6-9,15H,5,10-11,13H2,(H2,25,29)(H,26,30)
InChIKeyVOEHLRLCLMWPOG-UHFFFAOYSA-N
MW421.89 g/mol
LogP3.76
Rot. Bonds3

About 7-chloro-2-N-(4-cyanophenyl)-6-cyclohexa-2,4-dien-1-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide

7-chloro-2-N-(4-cyanophenyl)-6-cyclohexa-2,4-dien-1-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide (PubChem CID 142221620) has the molecular formula C22H20ClN5O2 and a molecular weight of 421.89 g/mol. Its IUPAC name is 7-chloro-2-N-(4-cyanophenyl)-6-cyclohexa-2,4-dien-1-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide.

Molecular Properties

Compound Name7-chloro-2-N-(4-cyanophenyl)-6-cyclohexa-2,4-dien-1-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide
PubChem CID142221620
Molecular FormulaC22H20ClN5O2
Molecular Weight421.89 g/mol
Exact Mass421.13
IUPAC Name7-chloro-2-N-(4-cyanophenyl)-6-cyclohexa-2,4-dien-1-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide
SMILESN#Cc1ccc(NC(=O)N2CCn3c(c(C(N)=O)c(Cl)c3C3C=CC=CC3)C2)cc1
InChIInChI=1S/C22H20ClN5O2/c23-19-18(21(25)29)17-13-27(22(30)26-16-8-6-14(12-24)7-9-16)10-11-28(17)20(19)15-4-2-1-3-5-15/h1-4,6-9,15H,5,10-11,13H2,(H2,25,29)(H,26,30)
InChIKeyVOEHLRLCLMWPOG-UHFFFAOYSA-N
XLogP3.76
TPSA104.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.89
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-N-(4-cyanophenyl)-2-(2,3-dichlorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 122650953
7-chloro-2-N-(4-chlorophenyl)-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide
CID 58761841
7-cyano-2-N-(4-fluorophenyl)-6-(1-methylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide
CID 58761816
N-(4-cyanophenyl)piperidine-1-carboxamide
CID 89462027
(3S)-3-amino-N-(4-cyanophenyl)pyrrolidine-1-carboxamide
CID 113282408
N-(4-cyanophenyl)-4-(2,6-dichlorophenyl)piperazine-1-carboxamide
CID 113114814
7-chloro-2-N-[4-[3-(dimethylamino)propoxy]phenyl]-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide
CID 58761846
N-(4-cyanophenyl)-4-formylpiperazine-1-carboxamide
CID 23875995
5-N-(4-cyanophenyl)-2-(4-fluoro-3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 122650856
N-(4-cyanophenyl)morpholine-4-carboxamide
CID 4984315
4-(4-cyanophenyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 23799232
1-N-(4-cyanophenyl)-4-N-(cyclopropylmethyl)-1,4-diazepane-1,4-dicarboxamide
CID 23852889

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-N-(4-cyanophenyl)-6-cyclohexa-2,4-dien-1-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide?
The IUPAC name of 7-chloro-2-N-(4-cyanophenyl)-6-cyclohexa-2,4-dien-1-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide (CID 142221620) is 7-chloro-2-N-(4-cyanophenyl)-6-cyclohexa-2,4-dien-1-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide.
What is the SMILES notation for 7-chloro-2-N-(4-cyanophenyl)-6-cyclohexa-2,4-dien-1-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide?
The canonical SMILES for 7-chloro-2-N-(4-cyanophenyl)-6-cyclohexa-2,4-dien-1-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide is N#Cc1ccc(NC(=O)N2CCn3c(c(C(N)=O)c(Cl)c3C3C=CC=CC3)C2)cc1.
What is the InChIKey of 7-chloro-2-N-(4-cyanophenyl)-6-cyclohexa-2,4-dien-1-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide?
The InChIKey is VOEHLRLCLMWPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O2/c23-19-18(21(25)29)17-13-27(22(30)26-16-8-6-14(12-24)7-9-16)10-11-28(17)20(19)15-4-2-1-3-5-15/h1-4,6-9,15H,5,10-11,13H2,(H2,25,29)(H,26,30).
What are the key properties of 7-chloro-2-N-(4-cyanophenyl)-6-cyclohexa-2,4-dien-1-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide?
7-chloro-2-N-(4-cyanophenyl)-6-cyclohexa-2,4-dien-1-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide has a molecular weight of 421.89 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-N-(4-cyanophenyl)-6-cyclohexa-2,4-dien-1-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide is sourced from PubChem (CID 142221620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).