1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)urea

C21H19ClF3N5O — CID 69094099

IUPAC1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)urea
SMILESO=C(NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)Nc1cccc2c1CCNC2
InChIInChI=1S/C21H19ClF3N5O/c22-14-4-2-5-15(9-14)30-16(10-19(29-30)21(23,24)25)12-27-20(31)28-18-6-1-3-13-11-26-8-7-17(13)18/h1-6,9-10,26H,7-8,11-12H2,(H2,27,28,31)
InChIKeyPODODRPBAABLAO-UHFFFAOYSA-N
MW449.86 g/mol
LogP4.51
Rot. Bonds4

About 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)urea

1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)urea (PubChem CID 69094099) has the molecular formula C21H19ClF3N5O and a molecular weight of 449.86 g/mol. Its IUPAC name is 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)urea.

Molecular Properties

Compound Name1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)urea
PubChem CID69094099
Molecular FormulaC21H19ClF3N5O
Molecular Weight449.86 g/mol
Exact Mass449.12
IUPAC Name1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)urea
SMILESO=C(NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)Nc1cccc2c1CCNC2
InChIInChI=1S/C21H19ClF3N5O/c22-14-4-2-5-15(9-14)30-16(10-19(29-30)21(23,24)25)12-27-20(31)28-18-6-1-3-13-11-26-8-7-17(13)18/h1-6,9-10,26H,7-8,11-12H2,(H2,27,28,31)
InChIKeyPODODRPBAABLAO-UHFFFAOYSA-N
XLogP4.51
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.86
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)urea?
The IUPAC name of 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)urea (CID 69094099) is 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)urea.
What is the SMILES notation for 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)urea?
The canonical SMILES for 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)urea is O=C(NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)Nc1cccc2c1CCNC2.
What is the InChIKey of 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)urea?
The InChIKey is PODODRPBAABLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N5O/c22-14-4-2-5-15(9-14)30-16(10-19(29-30)21(23,24)25)12-27-20(31)28-18-6-1-3-13-11-26-8-7-17(13)18/h1-6,9-10,26H,7-8,11-12H2,(H2,27,28,31).
What are the key properties of 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)urea?
1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)urea has a molecular weight of 449.86 g/mol, XLogP of 4.51, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)urea is sourced from PubChem (CID 69094099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).