3-[[5-[(4-chloro-3-fluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]-1,1-dimethylurea

C17H21ClFN5O — CID 70778620

IUPAC3-[[5-[(4-chloro-3-fluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCc1cc2n(n1)CCN(Cc1ccc(Cl)c(F)c1)C2
InChIInChI=1S/C17H21ClFN5O/c1-22(2)17(25)20-9-13-8-14-11-23(5-6-24(14)21-13)10-12-3-4-15(18)16(19)7-12/h3-4,7-8H,5-6,9-11H2,1-2H3,(H,20,25)
InChIKeyPXGISAFVLKEPMY-UHFFFAOYSA-N
MW365.84 g/mol
LogP2.46
Rot. Bonds4

About 3-[[5-[(4-chloro-3-fluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]-1,1-dimethylurea

3-[[5-[(4-chloro-3-fluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]-1,1-dimethylurea (PubChem CID 70778620) has the molecular formula C17H21ClFN5O and a molecular weight of 365.84 g/mol. Its IUPAC name is 3-[[5-[(4-chloro-3-fluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[[5-[(4-chloro-3-fluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]-1,1-dimethylurea
PubChem CID70778620
Molecular FormulaC17H21ClFN5O
Molecular Weight365.84 g/mol
Exact Mass365.14
IUPAC Name3-[[5-[(4-chloro-3-fluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCc1cc2n(n1)CCN(Cc1ccc(Cl)c(F)c1)C2
InChIInChI=1S/C17H21ClFN5O/c1-22(2)17(25)20-9-13-8-14-11-23(5-6-24(14)21-13)10-12-3-4-15(18)16(19)7-12/h3-4,7-8H,5-6,9-11H2,1-2H3,(H,20,25)
InChIKeyPXGISAFVLKEPMY-UHFFFAOYSA-N
XLogP2.46
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.84
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,1-dimethyl-3-[[5-[(4-methylsulfanylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]urea
CID 70719656
1,1-dimethyl-3-[[5-[(4-methylsulfanylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea
CID 70777702
3-[[5-[(2-ethylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]-1,1-dimethylurea
CID 70774635
1,1-dimethyl-3-[[5-[(3-methylsulfanylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea
CID 70774205
3-[[5-[[6-(dimethylamino)-3-pyridinyl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea
CID 70737930
N-[[5-[(3-chloro-2,6-difluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]acetamide
CID 70774177
1,1-dimethyl-3-[[5-[(1-methylindol-2-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]urea
CID 70760444
N-[[5-[(4-fluoro-3-methylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]cyclopentanecarboxamide
CID 118772302
N-[[5-[(3-chloro-4-ethoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]acetamide
CID 70765722
N-[[5-[(3-fluoro-4-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]cyclobutanecarboxamide
CID 118772109
N-[[5-[[4-(difluoromethoxy)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]acetamide
CID 70745275
3-[[5-[(1,4-dimethylpiperidin-4-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]-1,1-dimethylurea
CID 70783814

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(4-chloro-3-fluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]-1,1-dimethylurea?
The IUPAC name of 3-[[5-[(4-chloro-3-fluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]-1,1-dimethylurea (CID 70778620) is 3-[[5-[(4-chloro-3-fluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[[5-[(4-chloro-3-fluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]-1,1-dimethylurea?
The canonical SMILES for 3-[[5-[(4-chloro-3-fluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]-1,1-dimethylurea is CN(C)C(=O)NCc1cc2n(n1)CCN(Cc1ccc(Cl)c(F)c1)C2.
What is the InChIKey of 3-[[5-[(4-chloro-3-fluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]-1,1-dimethylurea?
The InChIKey is PXGISAFVLKEPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFN5O/c1-22(2)17(25)20-9-13-8-14-11-23(5-6-24(14)21-13)10-12-3-4-15(18)16(19)7-12/h3-4,7-8H,5-6,9-11H2,1-2H3,(H,20,25).
What are the key properties of 3-[[5-[(4-chloro-3-fluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]-1,1-dimethylurea?
3-[[5-[(4-chloro-3-fluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]-1,1-dimethylurea has a molecular weight of 365.84 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(4-chloro-3-fluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]-1,1-dimethylurea is sourced from PubChem (CID 70778620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).