1-[[3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]methyl]-3-(2,3-dihydro-1H-inden-5-yl)urea

C24H26ClFN4O — CID 66644480

IUPAC1-[[3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]methyl]-3-(2,3-dihydro-1H-inden-5-yl)urea
SMILESCC(C)(C)c1cc(CNC(=O)Nc2ccc3c(c2)CCC3)n(-c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C24H26ClFN4O/c1-24(2,3)22-13-19(30(29-22)18-9-10-21(26)20(25)12-18)14-27-23(31)28-17-8-7-15-5-4-6-16(15)11-17/h7-13H,4-6,14H2,1-3H3,(H2,27,28,31)
InChIKeyFNZDINDCQZAOAG-UHFFFAOYSA-N
MW440.95 g/mol
LogP5.77
Rot. Bonds4

About 1-[[3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]methyl]-3-(2,3-dihydro-1H-inden-5-yl)urea

1-[[3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]methyl]-3-(2,3-dihydro-1H-inden-5-yl)urea (PubChem CID 66644480) has the molecular formula C24H26ClFN4O and a molecular weight of 440.95 g/mol. Its IUPAC name is 1-[[3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]methyl]-3-(2,3-dihydro-1H-inden-5-yl)urea.

Molecular Properties

Compound Name1-[[3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]methyl]-3-(2,3-dihydro-1H-inden-5-yl)urea
PubChem CID66644480
Molecular FormulaC24H26ClFN4O
Molecular Weight440.95 g/mol
Exact Mass440.18
IUPAC Name1-[[3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]methyl]-3-(2,3-dihydro-1H-inden-5-yl)urea
SMILESCC(C)(C)c1cc(CNC(=O)Nc2ccc3c(c2)CCC3)n(-c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C24H26ClFN4O/c1-24(2,3)22-13-19(30(29-22)18-9-10-21(26)20(25)12-18)14-27-23(31)28-17-8-7-15-5-4-6-16(15)11-17/h7-13H,4-6,14H2,1-3H3,(H2,27,28,31)
InChIKeyFNZDINDCQZAOAG-UHFFFAOYSA-N
XLogP5.77
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.95
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]methyl]-3-(2,3-dihydro-1H-inden-5-yl)urea?
The IUPAC name of 1-[[3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]methyl]-3-(2,3-dihydro-1H-inden-5-yl)urea (CID 66644480) is 1-[[3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]methyl]-3-(2,3-dihydro-1H-inden-5-yl)urea.
What is the SMILES notation for 1-[[3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]methyl]-3-(2,3-dihydro-1H-inden-5-yl)urea?
The canonical SMILES for 1-[[3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]methyl]-3-(2,3-dihydro-1H-inden-5-yl)urea is CC(C)(C)c1cc(CNC(=O)Nc2ccc3c(c2)CCC3)n(-c2ccc(F)c(Cl)c2)n1.
What is the InChIKey of 1-[[3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]methyl]-3-(2,3-dihydro-1H-inden-5-yl)urea?
The InChIKey is FNZDINDCQZAOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN4O/c1-24(2,3)22-13-19(30(29-22)18-9-10-21(26)20(25)12-18)14-27-23(31)28-17-8-7-15-5-4-6-16(15)11-17/h7-13H,4-6,14H2,1-3H3,(H2,27,28,31).
What are the key properties of 1-[[3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]methyl]-3-(2,3-dihydro-1H-inden-5-yl)urea?
1-[[3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]methyl]-3-(2,3-dihydro-1H-inden-5-yl)urea has a molecular weight of 440.95 g/mol, XLogP of 5.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]methyl]-3-(2,3-dihydro-1H-inden-5-yl)urea is sourced from PubChem (CID 66644480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).