1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-5-yl)urea

C20H16ClF3N6O — CID 162655034

IUPAC1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-5-yl)urea
SMILESCn1ncc2cc(NC(=O)NCc3cc(C(F)(F)F)nn3-c3cccc(Cl)c3)ccc21
InChIInChI=1S/C20H16ClF3N6O/c1-29-17-6-5-14(7-12(17)10-26-29)27-19(31)25-11-16-9-18(20(22,23)24)28-30(16)15-4-2-3-13(21)8-15/h2-10H,11H2,1H3,(H2,25,27,31)
InChIKeyHWTFRRKDPZGIBM-UHFFFAOYSA-N
MW448.84 g/mol
LogP4.75
Rot. Bonds4

About 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-5-yl)urea

1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-5-yl)urea (PubChem CID 162655034) has the molecular formula C20H16ClF3N6O and a molecular weight of 448.84 g/mol. Its IUPAC name is 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-5-yl)urea.

Molecular Properties

Compound Name1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-5-yl)urea
PubChem CID162655034
Molecular FormulaC20H16ClF3N6O
Molecular Weight448.84 g/mol
Exact Mass448.10
IUPAC Name1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-5-yl)urea
SMILESCn1ncc2cc(NC(=O)NCc3cc(C(F)(F)F)nn3-c3cccc(Cl)c3)ccc21
InChIInChI=1S/C20H16ClF3N6O/c1-29-17-6-5-14(7-12(17)10-26-29)27-19(31)25-11-16-9-18(20(22,23)24)28-30(16)15-4-2-3-13(21)8-15/h2-10H,11H2,1H3,(H2,25,27,31)
InChIKeyHWTFRRKDPZGIBM-UHFFFAOYSA-N
XLogP4.75
TPSA76.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.84
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-5-yl)urea?
The IUPAC name of 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-5-yl)urea (CID 162655034) is 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-5-yl)urea.
What is the SMILES notation for 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-5-yl)urea?
The canonical SMILES for 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-5-yl)urea is Cn1ncc2cc(NC(=O)NCc3cc(C(F)(F)F)nn3-c3cccc(Cl)c3)ccc21.
What is the InChIKey of 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-5-yl)urea?
The InChIKey is HWTFRRKDPZGIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N6O/c1-29-17-6-5-14(7-12(17)10-26-29)27-19(31)25-11-16-9-18(20(22,23)24)28-30(16)15-4-2-3-13(21)8-15/h2-10H,11H2,1H3,(H2,25,27,31).
What are the key properties of 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-5-yl)urea?
1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-5-yl)urea has a molecular weight of 448.84 g/mol, XLogP of 4.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-5-yl)urea is sourced from PubChem (CID 162655034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).