3-[2-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]-1,1-dimethylurea

C17H19F2N5O2 — CID 56756785

IUPAC3-[2-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCC(=O)N1CCc2[nH]nc(-c3ccc(F)c(F)c3)c2C1
InChIInChI=1S/C17H19F2N5O2/c1-23(2)17(26)20-8-15(25)24-6-5-14-11(9-24)16(22-21-14)10-3-4-12(18)13(19)7-10/h3-4,7H,5-6,8-9H2,1-2H3,(H,20,26)(H,21,22)
InChIKeyKGFQYIPPVDHQBP-UHFFFAOYSA-N
MW363.37 g/mol
LogP1.51
Rot. Bonds3

About 3-[2-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]-1,1-dimethylurea

3-[2-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]-1,1-dimethylurea (PubChem CID 56756785) has the molecular formula C17H19F2N5O2 and a molecular weight of 363.37 g/mol. Its IUPAC name is 3-[2-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]-1,1-dimethylurea
PubChem CID56756785
Molecular FormulaC17H19F2N5O2
Molecular Weight363.37 g/mol
Exact Mass363.15
IUPAC Name3-[2-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCC(=O)N1CCc2[nH]nc(-c3ccc(F)c(F)c3)c2C1
InChIInChI=1S/C17H19F2N5O2/c1-23(2)17(26)20-8-15(25)24-6-5-14-11(9-24)16(22-21-14)10-3-4-12(18)13(19)7-10/h3-4,7H,5-6,8-9H2,1-2H3,(H,20,26)(H,21,22)
InChIKeyKGFQYIPPVDHQBP-UHFFFAOYSA-N
XLogP1.51
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]-1,1-dimethylurea (CID 56756785) is 3-[2-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]-1,1-dimethylurea is CN(C)C(=O)NCC(=O)N1CCc2[nH]nc(-c3ccc(F)c(F)c3)c2C1.
What is the InChIKey of 3-[2-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]-1,1-dimethylurea?
The InChIKey is KGFQYIPPVDHQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N5O2/c1-23(2)17(26)20-8-15(25)24-6-5-14-11(9-24)16(22-21-14)10-3-4-12(18)13(19)7-10/h3-4,7H,5-6,8-9H2,1-2H3,(H,20,26)(H,21,22).
What are the key properties of 3-[2-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]-1,1-dimethylurea?
3-[2-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]-1,1-dimethylurea has a molecular weight of 363.37 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]-1,1-dimethylurea is sourced from PubChem (CID 56756785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).