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

C28H35ClN4O — CID 57334881

IUPAC1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(5-tert-butyl-2,3-dihydro-1H-inden-2-yl)urea
SMILESCC(C)(C)c1ccc2c(c1)CC(NC(=O)NCc1cc(C(C)(C)C)nn1-c1cccc(Cl)c1)C2
InChIInChI=1S/C28H35ClN4O/c1-27(2,3)20-11-10-18-13-22(14-19(18)12-20)31-26(34)30-17-24-16-25(28(4,5)6)32-33(24)23-9-7-8-21(29)15-23/h7-12,15-16,22H,13-14,17H2,1-6H3,(H2,30,31,34)
InChIKeyRXECTWUUHDMUIE-UHFFFAOYSA-N
MW479.07 g/mol
LogP6.09
Rot. Bonds4

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

1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(5-tert-butyl-2,3-dihydro-1H-inden-2-yl)urea (PubChem CID 57334881) has the molecular formula C28H35ClN4O and a molecular weight of 479.07 g/mol. Its IUPAC name is 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(5-tert-butyl-2,3-dihydro-1H-inden-2-yl)urea.

Molecular Properties

Compound Name1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(5-tert-butyl-2,3-dihydro-1H-inden-2-yl)urea
PubChem CID57334881
Molecular FormulaC28H35ClN4O
Molecular Weight479.07 g/mol
Exact Mass478.25
IUPAC Name1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(5-tert-butyl-2,3-dihydro-1H-inden-2-yl)urea
SMILESCC(C)(C)c1ccc2c(c1)CC(NC(=O)NCc1cc(C(C)(C)C)nn1-c1cccc(Cl)c1)C2
InChIInChI=1S/C28H35ClN4O/c1-27(2,3)20-11-10-18-13-22(14-19(18)12-20)31-26(34)30-17-24-16-25(28(4,5)6)32-33(24)23-9-7-8-21(29)15-23/h7-12,15-16,22H,13-14,17H2,1-6H3,(H2,30,31,34)
InChIKeyRXECTWUUHDMUIE-UHFFFAOYSA-N
XLogP6.09
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.07
LogP ≤ 56.09
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-chlorophenyl)pyrazol-5-yl]methyl]-3-(5-tert-butyl-2,3-dihydro-1H-inden-2-yl)urea?
The IUPAC name of 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(5-tert-butyl-2,3-dihydro-1H-inden-2-yl)urea (CID 57334881) is 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(5-tert-butyl-2,3-dihydro-1H-inden-2-yl)urea.
What is the SMILES notation for 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(5-tert-butyl-2,3-dihydro-1H-inden-2-yl)urea?
The canonical SMILES for 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(5-tert-butyl-2,3-dihydro-1H-inden-2-yl)urea is CC(C)(C)c1ccc2c(c1)CC(NC(=O)NCc1cc(C(C)(C)C)nn1-c1cccc(Cl)c1)C2.
What is the InChIKey of 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(5-tert-butyl-2,3-dihydro-1H-inden-2-yl)urea?
The InChIKey is RXECTWUUHDMUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN4O/c1-27(2,3)20-11-10-18-13-22(14-19(18)12-20)31-26(34)30-17-24-16-25(28(4,5)6)32-33(24)23-9-7-8-21(29)15-23/h7-12,15-16,22H,13-14,17H2,1-6H3,(H2,30,31,34).
What are the key properties of 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(5-tert-butyl-2,3-dihydro-1H-inden-2-yl)urea?
1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(5-tert-butyl-2,3-dihydro-1H-inden-2-yl)urea has a molecular weight of 479.07 g/mol, XLogP of 6.09, 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-chlorophenyl)pyrazol-5-yl]methyl]-3-(5-tert-butyl-2,3-dihydro-1H-inden-2-yl)urea is sourced from PubChem (CID 57334881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).