1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[3-chloro-4-(hydroxymethyl)phenyl]urea

C22H24Cl2N4O2 — CID 70816584

IUPAC1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[3-chloro-4-(hydroxymethyl)phenyl]urea
SMILESCC(C)(C)c1cc(CNC(=O)Nc2ccc(CO)c(Cl)c2)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C22H24Cl2N4O2/c1-22(2,3)20-11-18(28(27-20)17-6-4-5-15(23)9-17)12-25-21(30)26-16-8-7-14(13-29)19(24)10-16/h4-11,29H,12-13H2,1-3H3,(H2,25,26,30)
InChIKeyCQHMZKAHSAKERU-UHFFFAOYSA-N
MW447.37 g/mol
LogP5.29
Rot. Bonds5

About 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[3-chloro-4-(hydroxymethyl)phenyl]urea

1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[3-chloro-4-(hydroxymethyl)phenyl]urea (PubChem CID 70816584) has the molecular formula C22H24Cl2N4O2 and a molecular weight of 447.37 g/mol. Its IUPAC name is 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[3-chloro-4-(hydroxymethyl)phenyl]urea.

Molecular Properties

Compound Name1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[3-chloro-4-(hydroxymethyl)phenyl]urea
PubChem CID70816584
Molecular FormulaC22H24Cl2N4O2
Molecular Weight447.37 g/mol
Exact Mass446.13
IUPAC Name1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[3-chloro-4-(hydroxymethyl)phenyl]urea
SMILESCC(C)(C)c1cc(CNC(=O)Nc2ccc(CO)c(Cl)c2)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C22H24Cl2N4O2/c1-22(2,3)20-11-18(28(27-20)17-6-4-5-15(23)9-17)12-25-21(30)26-16-8-7-14(13-29)19(24)10-16/h4-11,29H,12-13H2,1-3H3,(H2,25,26,30)
InChIKeyCQHMZKAHSAKERU-UHFFFAOYSA-N
XLogP5.29
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.37
LogP ≤ 55.29
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-[3-chloro-4-(hydroxymethyl)phenyl]urea?
The IUPAC name of 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[3-chloro-4-(hydroxymethyl)phenyl]urea (CID 70816584) is 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[3-chloro-4-(hydroxymethyl)phenyl]urea.
What is the SMILES notation for 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[3-chloro-4-(hydroxymethyl)phenyl]urea?
The canonical SMILES for 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[3-chloro-4-(hydroxymethyl)phenyl]urea is CC(C)(C)c1cc(CNC(=O)Nc2ccc(CO)c(Cl)c2)n(-c2cccc(Cl)c2)n1.
What is the InChIKey of 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[3-chloro-4-(hydroxymethyl)phenyl]urea?
The InChIKey is CQHMZKAHSAKERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N4O2/c1-22(2,3)20-11-18(28(27-20)17-6-4-5-15(23)9-17)12-25-21(30)26-16-8-7-14(13-29)19(24)10-16/h4-11,29H,12-13H2,1-3H3,(H2,25,26,30).
What are the key properties of 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[3-chloro-4-(hydroxymethyl)phenyl]urea?
1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[3-chloro-4-(hydroxymethyl)phenyl]urea has a molecular weight of 447.37 g/mol, XLogP of 5.29, 5 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-[3-chloro-4-(hydroxymethyl)phenyl]urea is sourced from PubChem (CID 70816584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).