1-(5-chloro-1H-indazol-4-yl)-3-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea

C19H13Cl2F3N6O — CID 66644366

IUPAC1-(5-chloro-1H-indazol-4-yl)-3-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
SMILESO=C(NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)Nc1c(Cl)ccc2[nH]ncc12
InChIInChI=1S/C19H13Cl2F3N6O/c20-10-2-1-3-11(6-10)30-12(7-16(29-30)19(22,23)24)8-25-18(31)27-17-13-9-26-28-15(13)5-4-14(17)21/h1-7,9H,8H2,(H,26,28)(H2,25,27,31)
InChIKeyOTVDUMBPFDUTPU-UHFFFAOYSA-N
MW469.25 g/mol
LogP5.40
Rot. Bonds4

About 1-(5-chloro-1H-indazol-4-yl)-3-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea

1-(5-chloro-1H-indazol-4-yl)-3-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea (PubChem CID 66644366) has the molecular formula C19H13Cl2F3N6O and a molecular weight of 469.25 g/mol. Its IUPAC name is 1-(5-chloro-1H-indazol-4-yl)-3-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-(5-chloro-1H-indazol-4-yl)-3-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
PubChem CID66644366
Molecular FormulaC19H13Cl2F3N6O
Molecular Weight469.25 g/mol
Exact Mass468.05
IUPAC Name1-(5-chloro-1H-indazol-4-yl)-3-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
SMILESO=C(NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)Nc1c(Cl)ccc2[nH]ncc12
InChIInChI=1S/C19H13Cl2F3N6O/c20-10-2-1-3-11(6-10)30-12(7-16(29-30)19(22,23)24)8-25-18(31)27-17-13-9-26-28-15(13)5-4-14(17)21/h1-7,9H,8H2,(H,26,28)(H2,25,27,31)
InChIKeyOTVDUMBPFDUTPU-UHFFFAOYSA-N
XLogP5.40
TPSA87.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.25
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1H-indazol-4-yl)-3-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea?
The IUPAC name of 1-(5-chloro-1H-indazol-4-yl)-3-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea (CID 66644366) is 1-(5-chloro-1H-indazol-4-yl)-3-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea.
What is the SMILES notation for 1-(5-chloro-1H-indazol-4-yl)-3-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea?
The canonical SMILES for 1-(5-chloro-1H-indazol-4-yl)-3-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea is O=C(NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)Nc1c(Cl)ccc2[nH]ncc12.
What is the InChIKey of 1-(5-chloro-1H-indazol-4-yl)-3-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea?
The InChIKey is OTVDUMBPFDUTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2F3N6O/c20-10-2-1-3-11(6-10)30-12(7-16(29-30)19(22,23)24)8-25-18(31)27-17-13-9-26-28-15(13)5-4-14(17)21/h1-7,9H,8H2,(H,26,28)(H2,25,27,31).
What are the key properties of 1-(5-chloro-1H-indazol-4-yl)-3-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea?
1-(5-chloro-1H-indazol-4-yl)-3-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea has a molecular weight of 469.25 g/mol, XLogP of 5.40, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-1H-indazol-4-yl)-3-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea is sourced from PubChem (CID 66644366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).