1-(3-chloro-4-fluorophenyl)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea

C19H17Cl2FN4O — CID 2211783

IUPAC1-(3-chloro-4-fluorophenyl)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C19H17Cl2FN4O/c1-11-18(24-19(27)23-14-7-8-17(22)16(21)9-14)12(2)26(25-11)10-13-5-3-4-6-15(13)20/h3-9H,10H2,1-2H3,(H2,23,24,27)
InChIKeySNXWQAIBSMJVPI-UHFFFAOYSA-N
MW407.28 g/mol
LogP5.64
Rot. Bonds4

About 1-(3-chloro-4-fluorophenyl)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea

1-(3-chloro-4-fluorophenyl)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea (PubChem CID 2211783) has the molecular formula C19H17Cl2FN4O and a molecular weight of 407.28 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea
PubChem CID2211783
Molecular FormulaC19H17Cl2FN4O
Molecular Weight407.28 g/mol
Exact Mass406.08
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C19H17Cl2FN4O/c1-11-18(24-19(27)23-14-7-8-17(22)16(21)9-14)12(2)26(25-11)10-13-5-3-4-6-15(13)20/h3-9H,10H2,1-2H3,(H2,23,24,27)
InChIKeySNXWQAIBSMJVPI-UHFFFAOYSA-N
XLogP5.64
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.28
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea (CID 2211783) is 1-(3-chloro-4-fluorophenyl)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea is Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea?
The InChIKey is SNXWQAIBSMJVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2FN4O/c1-11-18(24-19(27)23-14-7-8-17(22)16(21)9-14)12(2)26(25-11)10-13-5-3-4-6-15(13)20/h3-9H,10H2,1-2H3,(H2,23,24,27).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea?
1-(3-chloro-4-fluorophenyl)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea has a molecular weight of 407.28 g/mol, XLogP of 5.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea is sourced from PubChem (CID 2211783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).