1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-1-methylurea

C14H21F2N7O — CID 71991896

IUPAC1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-1-methylurea
SMILESCN(C)CCn1ccc(NC(=O)N(C)Cc2nccn2C(F)F)n1
InChIInChI=1S/C14H21F2N7O/c1-20(2)8-9-22-6-4-11(19-22)18-14(24)21(3)10-12-17-5-7-23(12)13(15)16/h4-7,13H,8-10H2,1-3H3,(H,18,19,24)
InChIKeyDOGSIUHYUBZDHK-UHFFFAOYSA-N
MW341.37 g/mol
LogP1.70
Rot. Bonds7

About 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-1-methylurea

1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-1-methylurea (PubChem CID 71991896) has the molecular formula C14H21F2N7O and a molecular weight of 341.37 g/mol. Its IUPAC name is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-1-methylurea.

Molecular Properties

Compound Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-1-methylurea
PubChem CID71991896
Molecular FormulaC14H21F2N7O
Molecular Weight341.37 g/mol
Exact Mass341.18
IUPAC Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-1-methylurea
SMILESCN(C)CCn1ccc(NC(=O)N(C)Cc2nccn2C(F)F)n1
InChIInChI=1S/C14H21F2N7O/c1-20(2)8-9-22-6-4-11(19-22)18-14(24)21(3)10-12-17-5-7-23(12)13(15)16/h4-7,13H,8-10H2,1-3H3,(H,18,19,24)
InChIKeyDOGSIUHYUBZDHK-UHFFFAOYSA-N
XLogP1.70
TPSA71.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-1-methylurea?
The IUPAC name of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-1-methylurea (CID 71991896) is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-1-methylurea.
What is the SMILES notation for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-1-methylurea?
The canonical SMILES for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-1-methylurea is CN(C)CCn1ccc(NC(=O)N(C)Cc2nccn2C(F)F)n1.
What is the InChIKey of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-1-methylurea?
The InChIKey is DOGSIUHYUBZDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2N7O/c1-20(2)8-9-22-6-4-11(19-22)18-14(24)21(3)10-12-17-5-7-23(12)13(15)16/h4-7,13H,8-10H2,1-3H3,(H,18,19,24).
What are the key properties of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-1-methylurea?
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-1-methylurea has a molecular weight of 341.37 g/mol, XLogP of 1.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-1-methylurea is sourced from PubChem (CID 71991896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).