2-chloro-3-[2-(6-methyl-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(2,2,2-trifluoroethoxy)benzonitrile

C21H15ClF3N5O2 — CID 118478987

IUPAC2-chloro-3-[2-(6-methyl-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(2,2,2-trifluoroethoxy)benzonitrile
SMILESCc1cccc(-n2cc3c(n2)CN(C(=O)c2c(OCC(F)(F)F)ccc(C#N)c2Cl)C3)n1
InChIInChI=1S/C21H15ClF3N5O2/c1-12-3-2-4-17(27-12)30-9-14-8-29(10-15(14)28-30)20(31)18-16(32-11-21(23,24)25)6-5-13(7-26)19(18)22/h2-6,9H,8,10-11H2,1H3
InChIKeyHGESGFPFSKQEIO-UHFFFAOYSA-N
MW461.83 g/mol
LogP4.20
Rot. Bonds4

About 2-chloro-3-[2-(6-methyl-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(2,2,2-trifluoroethoxy)benzonitrile

2-chloro-3-[2-(6-methyl-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(2,2,2-trifluoroethoxy)benzonitrile (PubChem CID 118478987) has the molecular formula C21H15ClF3N5O2 and a molecular weight of 461.83 g/mol. Its IUPAC name is 2-chloro-3-[2-(6-methyl-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(2,2,2-trifluoroethoxy)benzonitrile.

Molecular Properties

Compound Name2-chloro-3-[2-(6-methyl-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(2,2,2-trifluoroethoxy)benzonitrile
PubChem CID118478987
Molecular FormulaC21H15ClF3N5O2
Molecular Weight461.83 g/mol
Exact Mass461.09
IUPAC Name2-chloro-3-[2-(6-methyl-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(2,2,2-trifluoroethoxy)benzonitrile
SMILESCc1cccc(-n2cc3c(n2)CN(C(=O)c2c(OCC(F)(F)F)ccc(C#N)c2Cl)C3)n1
InChIInChI=1S/C21H15ClF3N5O2/c1-12-3-2-4-17(27-12)30-9-14-8-29(10-15(14)28-30)20(31)18-16(32-11-21(23,24)25)6-5-13(7-26)19(18)22/h2-6,9H,8,10-11H2,1H3
InChIKeyHGESGFPFSKQEIO-UHFFFAOYSA-N
XLogP4.20
TPSA84.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.83
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[2-(6-methyl-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(2,2,2-trifluoroethoxy)benzonitrile?
The IUPAC name of 2-chloro-3-[2-(6-methyl-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(2,2,2-trifluoroethoxy)benzonitrile (CID 118478987) is 2-chloro-3-[2-(6-methyl-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(2,2,2-trifluoroethoxy)benzonitrile.
What is the SMILES notation for 2-chloro-3-[2-(6-methyl-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(2,2,2-trifluoroethoxy)benzonitrile?
The canonical SMILES for 2-chloro-3-[2-(6-methyl-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(2,2,2-trifluoroethoxy)benzonitrile is Cc1cccc(-n2cc3c(n2)CN(C(=O)c2c(OCC(F)(F)F)ccc(C#N)c2Cl)C3)n1.
What is the InChIKey of 2-chloro-3-[2-(6-methyl-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(2,2,2-trifluoroethoxy)benzonitrile?
The InChIKey is HGESGFPFSKQEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3N5O2/c1-12-3-2-4-17(27-12)30-9-14-8-29(10-15(14)28-30)20(31)18-16(32-11-21(23,24)25)6-5-13(7-26)19(18)22/h2-6,9H,8,10-11H2,1H3.
What are the key properties of 2-chloro-3-[2-(6-methyl-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(2,2,2-trifluoroethoxy)benzonitrile?
2-chloro-3-[2-(6-methyl-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(2,2,2-trifluoroethoxy)benzonitrile has a molecular weight of 461.83 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[2-(6-methyl-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(2,2,2-trifluoroethoxy)benzonitrile is sourced from PubChem (CID 118478987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).