4-tert-butyl-2-(3-chloro-5-cyanophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide

C19H21ClN6O2 — CID 118062554

IUPAC4-tert-butyl-2-(3-chloro-5-cyanophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
SMILESCC(C)(C)C1c2c(C(N)=O)c(-c3cc(Cl)cc(C#N)c3)nn2CCN1C(N)=O
InChIInChI=1S/C19H21ClN6O2/c1-19(2,3)16-15-13(17(22)27)14(11-6-10(9-21)7-12(20)8-11)24-26(15)5-4-25(16)18(23)28/h6-8,16H,4-5H2,1-3H3,(H2,22,27)(H2,23,28)
InChIKeyDHUCPWLUMGPTHF-UHFFFAOYSA-N
MW400.87 g/mol
LogP2.66
Rot. Bonds2

About 4-tert-butyl-2-(3-chloro-5-cyanophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide

4-tert-butyl-2-(3-chloro-5-cyanophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (PubChem CID 118062554) has the molecular formula C19H21ClN6O2 and a molecular weight of 400.87 g/mol. Its IUPAC name is 4-tert-butyl-2-(3-chloro-5-cyanophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.

Molecular Properties

Compound Name4-tert-butyl-2-(3-chloro-5-cyanophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
PubChem CID118062554
Molecular FormulaC19H21ClN6O2
Molecular Weight400.87 g/mol
Exact Mass400.14
IUPAC Name4-tert-butyl-2-(3-chloro-5-cyanophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
SMILESCC(C)(C)C1c2c(C(N)=O)c(-c3cc(Cl)cc(C#N)c3)nn2CCN1C(N)=O
InChIInChI=1S/C19H21ClN6O2/c1-19(2,3)16-15-13(17(22)27)14(11-6-10(9-21)7-12(20)8-11)24-26(15)5-4-25(16)18(23)28/h6-8,16H,4-5H2,1-3H3,(H2,22,27)(H2,23,28)
InChIKeyDHUCPWLUMGPTHF-UHFFFAOYSA-N
XLogP2.66
TPSA131.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-tert-butyl-2-[3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 118061783
4-(3-chloro-4-cyanophenyl)-2-[3-chloro-5-(dimethylamino)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 122639844
4-(3-chloro-4-cyanophenyl)-2-(3,5-dichloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 122639858
4-(4-cyanophenyl)-2-[3-(dimethylcarbamoyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 122639745
2-(3-chlorophenyl)-4-(4-fluorocuban-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 118062763
4-tert-butyl-2-(3-chloro-4-fluorophenyl)-7-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 118061794
3-N-tert-butyl-2-(3-cyano-5-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 118061667
2-(3-chloro-4-fluorophenyl)-4-(4-fluorocuban-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 118062623
4-cyclobutyl-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 118062431
4-[3,5-bis(trifluoromethyl)phenyl]-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 118060743
(2R,6S)-11-(3-chlorophenyl)-7-N-(4-cyanophenyl)-4-oxa-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene-7,10-dicarboxamide
CID 118085407
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

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(3-chloro-5-cyanophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The IUPAC name of 4-tert-butyl-2-(3-chloro-5-cyanophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (CID 118062554) is 4-tert-butyl-2-(3-chloro-5-cyanophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.
What is the SMILES notation for 4-tert-butyl-2-(3-chloro-5-cyanophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The canonical SMILES for 4-tert-butyl-2-(3-chloro-5-cyanophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is CC(C)(C)C1c2c(C(N)=O)c(-c3cc(Cl)cc(C#N)c3)nn2CCN1C(N)=O.
What is the InChIKey of 4-tert-butyl-2-(3-chloro-5-cyanophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The InChIKey is DHUCPWLUMGPTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6O2/c1-19(2,3)16-15-13(17(22)27)14(11-6-10(9-21)7-12(20)8-11)24-26(15)5-4-25(16)18(23)28/h6-8,16H,4-5H2,1-3H3,(H2,22,27)(H2,23,28).
What are the key properties of 4-tert-butyl-2-(3-chloro-5-cyanophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
4-tert-butyl-2-(3-chloro-5-cyanophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide has a molecular weight of 400.87 g/mol, XLogP of 2.66, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(3-chloro-5-cyanophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is sourced from PubChem (CID 118062554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).