1'-acetyl-2-(3-chloro-4-fluorophenyl)-5-N-(4-cyanophenyl)spiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-azetidine]-3,5-dicarboxamide

C25H21ClFN7O3 — CID 118085543

IUPAC1'-acetyl-2-(3-chloro-4-fluorophenyl)-5-N-(4-cyanophenyl)spiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-azetidine]-3,5-dicarboxamide
SMILESCC(=O)N1CC2(C1)CN(C(=O)Nc1ccc(C#N)cc1)Cc1c(C(N)=O)c(-c3ccc(F)c(Cl)c3)nn12
InChIInChI=1S/C25H21ClFN7O3/c1-14(35)33-12-25(13-33)11-32(24(37)30-17-5-2-15(9-28)3-6-17)10-20-21(23(29)36)22(31-34(20)25)16-4-7-19(27)18(26)8-16/h2-8H,10-13H2,1H3,(H2,29,36)(H,30,37)
InChIKeyUVTPQTJCMDNPNF-UHFFFAOYSA-N
MW521.94 g/mol
LogP2.92
Rot. Bonds3

About 1'-acetyl-2-(3-chloro-4-fluorophenyl)-5-N-(4-cyanophenyl)spiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-azetidine]-3,5-dicarboxamide

1'-acetyl-2-(3-chloro-4-fluorophenyl)-5-N-(4-cyanophenyl)spiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-azetidine]-3,5-dicarboxamide (PubChem CID 118085543) has the molecular formula C25H21ClFN7O3 and a molecular weight of 521.94 g/mol. Its IUPAC name is 1'-acetyl-2-(3-chloro-4-fluorophenyl)-5-N-(4-cyanophenyl)spiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-azetidine]-3,5-dicarboxamide.

Molecular Properties

Compound Name1'-acetyl-2-(3-chloro-4-fluorophenyl)-5-N-(4-cyanophenyl)spiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-azetidine]-3,5-dicarboxamide
PubChem CID118085543
Molecular FormulaC25H21ClFN7O3
Molecular Weight521.94 g/mol
Exact Mass521.14
IUPAC Name1'-acetyl-2-(3-chloro-4-fluorophenyl)-5-N-(4-cyanophenyl)spiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-azetidine]-3,5-dicarboxamide
SMILESCC(=O)N1CC2(C1)CN(C(=O)Nc1ccc(C#N)cc1)Cc1c(C(N)=O)c(-c3ccc(F)c(Cl)c3)nn12
InChIInChI=1S/C25H21ClFN7O3/c1-14(35)33-12-25(13-33)11-32(24(37)30-17-5-2-15(9-28)3-6-17)10-20-21(23(29)36)22(31-34(20)25)16-4-7-19(27)18(26)8-16/h2-8H,10-13H2,1H3,(H2,29,36)(H,30,37)
InChIKeyUVTPQTJCMDNPNF-UHFFFAOYSA-N
XLogP2.92
TPSA137.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.94
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-chloro-4-fluorophenyl)-5-N-(4-cyanophenyl)-7-(2-hydroxypropan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 118080362
2-(3-chloro-4-fluorophenyl)-5-N-(4-cyanophenyl)-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 122639736
5-N-(4-cyanophenyl)-2-(4-fluoro-3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 122650856
2-(3-chloro-4-fluorophenyl)-5-N-(3,3-difluorocyclobutyl)spiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,1'-cyclopropane]-3,5-dicarboxamide
CID 118062666
5-N-tert-butyl-2-(3-chloro-4-fluorophenyl)-7,7-bis(fluoromethyl)-4,6-dihydropyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 118071309
2-(3-chloro-4-fluorophenyl)-5-N-(4-cyano-3-cyclopropylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 118085690
2-(3-chloro-4-fluorophenyl)-5-[[[3-(4-cyanophenyl)cyclobutyl]amino]-hydroxymethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide
CID 138749376
tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate
CID 118069373
2-(3-chloro-4-fluorophenyl)-5-N-(4-cyano-3-morpholin-4-ylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 122650874
2-(3-chloro-4-fluorophenyl)-5-[[(5-cyano-2-pyridinyl)amino]-hydroxymethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide
CID 126703713
2-(3-chloro-4-fluorophenyl)-5-N-(4-isocyanophenyl)-7-propan-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 140748579
2-(3,5-dichloro-4-fluorophenyl)-5-N-(3,4-difluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 118085506

Frequently Asked Questions

What is the IUPAC name of 1'-acetyl-2-(3-chloro-4-fluorophenyl)-5-N-(4-cyanophenyl)spiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-azetidine]-3,5-dicarboxamide?
The IUPAC name of 1'-acetyl-2-(3-chloro-4-fluorophenyl)-5-N-(4-cyanophenyl)spiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-azetidine]-3,5-dicarboxamide (CID 118085543) is 1'-acetyl-2-(3-chloro-4-fluorophenyl)-5-N-(4-cyanophenyl)spiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-azetidine]-3,5-dicarboxamide.
What is the SMILES notation for 1'-acetyl-2-(3-chloro-4-fluorophenyl)-5-N-(4-cyanophenyl)spiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-azetidine]-3,5-dicarboxamide?
The canonical SMILES for 1'-acetyl-2-(3-chloro-4-fluorophenyl)-5-N-(4-cyanophenyl)spiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-azetidine]-3,5-dicarboxamide is CC(=O)N1CC2(C1)CN(C(=O)Nc1ccc(C#N)cc1)Cc1c(C(N)=O)c(-c3ccc(F)c(Cl)c3)nn12.
What is the InChIKey of 1'-acetyl-2-(3-chloro-4-fluorophenyl)-5-N-(4-cyanophenyl)spiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-azetidine]-3,5-dicarboxamide?
The InChIKey is UVTPQTJCMDNPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN7O3/c1-14(35)33-12-25(13-33)11-32(24(37)30-17-5-2-15(9-28)3-6-17)10-20-21(23(29)36)22(31-34(20)25)16-4-7-19(27)18(26)8-16/h2-8H,10-13H2,1H3,(H2,29,36)(H,30,37).
What are the key properties of 1'-acetyl-2-(3-chloro-4-fluorophenyl)-5-N-(4-cyanophenyl)spiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-azetidine]-3,5-dicarboxamide?
1'-acetyl-2-(3-chloro-4-fluorophenyl)-5-N-(4-cyanophenyl)spiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-azetidine]-3,5-dicarboxamide has a molecular weight of 521.94 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-acetyl-2-(3-chloro-4-fluorophenyl)-5-N-(4-cyanophenyl)spiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-azetidine]-3,5-dicarboxamide is sourced from PubChem (CID 118085543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).