1-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-[2-[2-(dimethylamino)ethoxy]-4-methylphenyl]urea

C17H23F2N5O3 — CID 100720880

IUPAC1-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-[2-[2-(dimethylamino)ethoxy]-4-methylphenyl]urea
SMILESCc1ccc(NC(=O)Nc2cc(OC(F)F)n(C)n2)c(OCCN(C)C)c1
InChIInChI=1S/C17H23F2N5O3/c1-11-5-6-12(13(9-11)26-8-7-23(2)3)20-17(25)21-14-10-15(24(4)22-14)27-16(18)19/h5-6,9-10,16H,7-8H2,1-4H3,(H2,20,21,22,25)
InChIKeySXQONIOUDZHRRZ-UHFFFAOYSA-N
MW383.40 g/mol
LogP2.91
Rot. Bonds8

About 1-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-[2-[2-(dimethylamino)ethoxy]-4-methylphenyl]urea

1-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-[2-[2-(dimethylamino)ethoxy]-4-methylphenyl]urea (PubChem CID 100720880) has the molecular formula C17H23F2N5O3 and a molecular weight of 383.40 g/mol. Its IUPAC name is 1-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-[2-[2-(dimethylamino)ethoxy]-4-methylphenyl]urea.

Molecular Properties

Compound Name1-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-[2-[2-(dimethylamino)ethoxy]-4-methylphenyl]urea
PubChem CID100720880
Molecular FormulaC17H23F2N5O3
Molecular Weight383.40 g/mol
Exact Mass383.18
IUPAC Name1-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-[2-[2-(dimethylamino)ethoxy]-4-methylphenyl]urea
SMILESCc1ccc(NC(=O)Nc2cc(OC(F)F)n(C)n2)c(OCCN(C)C)c1
InChIInChI=1S/C17H23F2N5O3/c1-11-5-6-12(13(9-11)26-8-7-23(2)3)20-17(25)21-14-10-15(24(4)22-14)27-16(18)19/h5-6,9-10,16H,7-8H2,1-4H3,(H2,20,21,22,25)
InChIKeySXQONIOUDZHRRZ-UHFFFAOYSA-N
XLogP2.91
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-[2-[2-(dimethylamino)ethoxy]-4-methylphenyl]urea?
The IUPAC name of 1-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-[2-[2-(dimethylamino)ethoxy]-4-methylphenyl]urea (CID 100720880) is 1-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-[2-[2-(dimethylamino)ethoxy]-4-methylphenyl]urea.
What is the SMILES notation for 1-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-[2-[2-(dimethylamino)ethoxy]-4-methylphenyl]urea?
The canonical SMILES for 1-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-[2-[2-(dimethylamino)ethoxy]-4-methylphenyl]urea is Cc1ccc(NC(=O)Nc2cc(OC(F)F)n(C)n2)c(OCCN(C)C)c1.
What is the InChIKey of 1-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-[2-[2-(dimethylamino)ethoxy]-4-methylphenyl]urea?
The InChIKey is SXQONIOUDZHRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N5O3/c1-11-5-6-12(13(9-11)26-8-7-23(2)3)20-17(25)21-14-10-15(24(4)22-14)27-16(18)19/h5-6,9-10,16H,7-8H2,1-4H3,(H2,20,21,22,25).
What are the key properties of 1-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-[2-[2-(dimethylamino)ethoxy]-4-methylphenyl]urea?
1-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-[2-[2-(dimethylamino)ethoxy]-4-methylphenyl]urea has a molecular weight of 383.40 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-[2-[2-(dimethylamino)ethoxy]-4-methylphenyl]urea is sourced from PubChem (CID 100720880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).