1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea

C25H29ClN4O2 — CID 57335038

IUPAC1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea
SMILESCC(C)(C)c1cc(CNC(=O)NC2CCCc3ccc(O)cc32)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C25H29ClN4O2/c1-25(2,3)23-13-19(30(29-23)18-8-5-7-17(26)12-18)15-27-24(32)28-22-9-4-6-16-10-11-20(31)14-21(16)22/h5,7-8,10-14,22,31H,4,6,9,15H2,1-3H3,(H2,27,28,32)
InChIKeyRUCBWZCSOLTLOQ-UHFFFAOYSA-N
MW452.99 g/mol
LogP5.41
Rot. Bonds4

About 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea

1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea (PubChem CID 57335038) has the molecular formula C25H29ClN4O2 and a molecular weight of 452.99 g/mol. Its IUPAC name is 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea.

Molecular Properties

Compound Name1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea
PubChem CID57335038
Molecular FormulaC25H29ClN4O2
Molecular Weight452.99 g/mol
Exact Mass452.20
IUPAC Name1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea
SMILESCC(C)(C)c1cc(CNC(=O)NC2CCCc3ccc(O)cc32)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C25H29ClN4O2/c1-25(2,3)23-13-19(30(29-23)18-8-5-7-17(26)12-18)15-27-24(32)28-22-9-4-6-16-10-11-20(31)14-21(16)22/h5,7-8,10-14,22,31H,4,6,9,15H2,1-3H3,(H2,27,28,32)
InChIKeyRUCBWZCSOLTLOQ-UHFFFAOYSA-N
XLogP5.41
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.99
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea?
The IUPAC name of 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea (CID 57335038) is 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea.
What is the SMILES notation for 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea?
The canonical SMILES for 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea is CC(C)(C)c1cc(CNC(=O)NC2CCCc3ccc(O)cc32)n(-c2cccc(Cl)c2)n1.
What is the InChIKey of 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea?
The InChIKey is RUCBWZCSOLTLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O2/c1-25(2,3)23-13-19(30(29-23)18-8-5-7-17(26)12-18)15-27-24(32)28-22-9-4-6-16-10-11-20(31)14-21(16)22/h5,7-8,10-14,22,31H,4,6,9,15H2,1-3H3,(H2,27,28,32).
What are the key properties of 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea?
1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea has a molecular weight of 452.99 g/mol, XLogP of 5.41, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea is sourced from PubChem (CID 57335038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).