1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[2-(trifluoromethyl)phenyl]urea

C20H17Cl2F3N4O — CID 1297166

IUPAC1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C20H17Cl2F3N4O/c1-11-18(12(2)29(28-11)10-13-7-8-14(21)9-16(13)22)27-19(30)26-17-6-4-3-5-15(17)20(23,24)25/h3-9H,10H2,1-2H3,(H2,26,27,30)
InChIKeyBKSANMFNQSRBSY-UHFFFAOYSA-N
MW457.28 g/mol
LogP6.52
Rot. Bonds4

About 1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[2-(trifluoromethyl)phenyl]urea

1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 1297166) has the molecular formula C20H17Cl2F3N4O and a molecular weight of 457.28 g/mol. Its IUPAC name is 1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID1297166
Molecular FormulaC20H17Cl2F3N4O
Molecular Weight457.28 g/mol
Exact Mass456.07
IUPAC Name1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C20H17Cl2F3N4O/c1-11-18(12(2)29(28-11)10-13-7-8-14(21)9-16(13)22)27-19(30)26-17-6-4-3-5-15(17)20(23,24)25/h3-9H,10H2,1-2H3,(H2,26,27,30)
InChIKeyBKSANMFNQSRBSY-UHFFFAOYSA-N
XLogP6.52
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.28
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[2-(trifluoromethyl)phenyl]urea (CID 1297166) is 1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[2-(trifluoromethyl)phenyl]urea is Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is BKSANMFNQSRBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2F3N4O/c1-11-18(12(2)29(28-11)10-13-7-8-14(21)9-16(13)22)27-19(30)26-17-6-4-3-5-15(17)20(23,24)25/h3-9H,10H2,1-2H3,(H2,26,27,30).
What are the key properties of 1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 457.28 g/mol, XLogP of 6.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 1297166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).