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JIJJBUZHXOMLGW-UHFFFAOYSA-N

C19H20ClF2N5O2 — CID 118061477

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-(3-chlorophenyl)-5-N-[(3,3-difluorocyclobutyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
SMILESNC(=O)c1c(-c2cccc(Cl)c2)nn2c1CN(C(=O)NCC1CC(F)(F)C1)CC2
InChIInChI=1S/C19H20ClF2N5O2/c20-13-3-1-2-12(6-13)16-15(17(23)28)14-10-26(4-5-27(14)25-16)18(29)24-9-11-7-19(21,22)8-11/h1-3,6,11H,4-5,7-10H2,(H2,23,28)(H,24,29)
InChIKeyJIJJBUZHXOMLGW-UHFFFAOYSA-N
MW423.85 g/mol
LogP2.87
Rot. Bonds4

About JIJJBUZHXOMLGW-UHFFFAOYSA-N

JIJJBUZHXOMLGW-UHFFFAOYSA-N (PubChem CID 118061477) has the molecular formula C19H20ClF2N5O2 and a molecular weight of 423.85 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-5-N-[(3,3-difluorocyclobutyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.

Molecular Properties

Compound NameJIJJBUZHXOMLGW-UHFFFAOYSA-N
PubChem CID118061477
Molecular FormulaC19H20ClF2N5O2
Molecular Weight423.85 g/mol
Exact Mass423.13
IUPAC Name2-(3-chlorophenyl)-5-N-[(3,3-difluorocyclobutyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
SMILESNC(=O)c1c(-c2cccc(Cl)c2)nn2c1CN(C(=O)NCC1CC(F)(F)C1)CC2
InChIInChI=1S/C19H20ClF2N5O2/c20-13-3-1-2-12(6-13)16-15(17(23)28)14-10-26(4-5-27(14)25-16)18(29)24-9-11-7-19(21,22)8-11/h1-3,6,11H,4-5,7-10H2,(H2,23,28)(H,24,29)
InChIKeyJIJJBUZHXOMLGW-UHFFFAOYSA-N
XLogP2.87
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.85
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of JIJJBUZHXOMLGW-UHFFFAOYSA-N?
The IUPAC name of JIJJBUZHXOMLGW-UHFFFAOYSA-N (CID 118061477) is 2-(3-chlorophenyl)-5-N-[(3,3-difluorocyclobutyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.
What is the SMILES notation for JIJJBUZHXOMLGW-UHFFFAOYSA-N?
The canonical SMILES for JIJJBUZHXOMLGW-UHFFFAOYSA-N is NC(=O)c1c(-c2cccc(Cl)c2)nn2c1CN(C(=O)NCC1CC(F)(F)C1)CC2.
What is the InChIKey of JIJJBUZHXOMLGW-UHFFFAOYSA-N?
The InChIKey is JIJJBUZHXOMLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF2N5O2/c20-13-3-1-2-12(6-13)16-15(17(23)28)14-10-26(4-5-27(14)25-16)18(29)24-9-11-7-19(21,22)8-11/h1-3,6,11H,4-5,7-10H2,(H2,23,28)(H,24,29).
What are the key properties of JIJJBUZHXOMLGW-UHFFFAOYSA-N?
JIJJBUZHXOMLGW-UHFFFAOYSA-N has a molecular weight of 423.85 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for JIJJBUZHXOMLGW-UHFFFAOYSA-N is sourced from PubChem (CID 118061477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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