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

C19H13ClF4N6O — CID 162661447

IUPAC1-[[1-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea
SMILESO=C(NCc1cc(C(F)(F)F)nn1-c1ccc(F)c(Cl)c1)Nc1cccc2[nH]ncc12
InChIInChI=1S/C19H13ClF4N6O/c20-13-6-10(4-5-14(13)21)30-11(7-17(29-30)19(22,23)24)8-25-18(31)27-15-2-1-3-16-12(15)9-26-28-16/h1-7,9H,8H2,(H,26,28)(H2,25,27,31)
InChIKeyGFJOMSGFVKMDDG-UHFFFAOYSA-N
MW452.80 g/mol
LogP4.88
Rot. Bonds4

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

1-[[1-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea (PubChem CID 162661447) has the molecular formula C19H13ClF4N6O and a molecular weight of 452.80 g/mol. Its IUPAC name is 1-[[1-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea.

Molecular Properties

Compound Name1-[[1-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea
PubChem CID162661447
Molecular FormulaC19H13ClF4N6O
Molecular Weight452.80 g/mol
Exact Mass452.08
IUPAC Name1-[[1-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea
SMILESO=C(NCc1cc(C(F)(F)F)nn1-c1ccc(F)c(Cl)c1)Nc1cccc2[nH]ncc12
InChIInChI=1S/C19H13ClF4N6O/c20-13-6-10(4-5-14(13)21)30-11(7-17(29-30)19(22,23)24)8-25-18(31)27-15-2-1-3-16-12(15)9-26-28-16/h1-7,9H,8H2,(H,26,28)(H2,25,27,31)
InChIKeyGFJOMSGFVKMDDG-UHFFFAOYSA-N
XLogP4.88
TPSA87.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.80
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea?
The IUPAC name of 1-[[1-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea (CID 162661447) is 1-[[1-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea.
What is the SMILES notation for 1-[[1-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea?
The canonical SMILES for 1-[[1-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea is O=C(NCc1cc(C(F)(F)F)nn1-c1ccc(F)c(Cl)c1)Nc1cccc2[nH]ncc12.
What is the InChIKey of 1-[[1-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea?
The InChIKey is GFJOMSGFVKMDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF4N6O/c20-13-6-10(4-5-14(13)21)30-11(7-17(29-30)19(22,23)24)8-25-18(31)27-15-2-1-3-16-12(15)9-26-28-16/h1-7,9H,8H2,(H,26,28)(H2,25,27,31).
What are the key properties of 1-[[1-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea?
1-[[1-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea has a molecular weight of 452.80 g/mol, XLogP of 4.88, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea is sourced from PubChem (CID 162661447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).