1-[2-(1-adamantyl)ethyl]-3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]urea

C30H33Cl3N4O — CID 155924256

IUPAC1-[2-(1-adamantyl)ethyl]-3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]urea
SMILESCc1c(CNC(=O)NCCC23CC4CC(CC(C4)C2)C3)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C30H33Cl3N4O/c1-18-26(17-35-29(38)34-9-8-30-14-19-10-20(15-30)12-21(11-19)16-30)36-37(27-7-6-24(32)13-25(27)33)28(18)22-2-4-23(31)5-3-22/h2-7,13,19-21H,8-12,14-17H2,1H3,(H2,34,35,38)
InChIKeyNQFNFXHUYXBCSL-UHFFFAOYSA-N
MW571.98 g/mol
LogP8.21
Rot. Bonds7

About 1-[2-(1-adamantyl)ethyl]-3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]urea

1-[2-(1-adamantyl)ethyl]-3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]urea (PubChem CID 155924256) has the molecular formula C30H33Cl3N4O and a molecular weight of 571.98 g/mol. Its IUPAC name is 1-[2-(1-adamantyl)ethyl]-3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]urea.

Molecular Properties

Compound Name1-[2-(1-adamantyl)ethyl]-3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]urea
PubChem CID155924256
Molecular FormulaC30H33Cl3N4O
Molecular Weight571.98 g/mol
Exact Mass570.17
IUPAC Name1-[2-(1-adamantyl)ethyl]-3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]urea
SMILESCc1c(CNC(=O)NCCC23CC4CC(CC(C4)C2)C3)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C30H33Cl3N4O/c1-18-26(17-35-29(38)34-9-8-30-14-19-10-20(15-30)12-21(11-19)16-30)36-37(27-7-6-24(32)13-25(27)33)28(18)22-2-4-23(31)5-3-22/h2-7,13,19-21H,8-12,14-17H2,1H3,(H2,34,35,38)
InChIKeyNQFNFXHUYXBCSL-UHFFFAOYSA-N
XLogP8.21
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.98
LogP ≤ 58.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-adamantyl)ethyl]-3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]urea?
The IUPAC name of 1-[2-(1-adamantyl)ethyl]-3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]urea (CID 155924256) is 1-[2-(1-adamantyl)ethyl]-3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]urea.
What is the SMILES notation for 1-[2-(1-adamantyl)ethyl]-3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]urea?
The canonical SMILES for 1-[2-(1-adamantyl)ethyl]-3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]urea is Cc1c(CNC(=O)NCCC23CC4CC(CC(C4)C2)C3)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(1-adamantyl)ethyl]-3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]urea?
The InChIKey is NQFNFXHUYXBCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33Cl3N4O/c1-18-26(17-35-29(38)34-9-8-30-14-19-10-20(15-30)12-21(11-19)16-30)36-37(27-7-6-24(32)13-25(27)33)28(18)22-2-4-23(31)5-3-22/h2-7,13,19-21H,8-12,14-17H2,1H3,(H2,34,35,38).
What are the key properties of 1-[2-(1-adamantyl)ethyl]-3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]urea?
1-[2-(1-adamantyl)ethyl]-3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]urea has a molecular weight of 571.98 g/mol, XLogP of 8.21, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-adamantyl)ethyl]-3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]urea is sourced from PubChem (CID 155924256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).