1-(4-chlorophenyl)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea

C19H17Cl3N4O — CID 19447801

IUPAC1-(4-chlorophenyl)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea
SMILESCc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C19H17Cl3N4O/c1-11-18(24-19(27)23-14-8-6-13(20)7-9-14)12(2)26(25-11)10-15-16(21)4-3-5-17(15)22/h3-9H,10H2,1-2H3,(H2,23,24,27)
InChIKeyHSMOULCCCCBRKT-UHFFFAOYSA-N
MW423.73 g/mol
LogP6.15
Rot. Bonds4

About 1-(4-chlorophenyl)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea

1-(4-chlorophenyl)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea (PubChem CID 19447801) has the molecular formula C19H17Cl3N4O and a molecular weight of 423.73 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea
PubChem CID19447801
Molecular FormulaC19H17Cl3N4O
Molecular Weight423.73 g/mol
Exact Mass422.05
IUPAC Name1-(4-chlorophenyl)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea
SMILESCc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C19H17Cl3N4O/c1-11-18(24-19(27)23-14-8-6-13(20)7-9-14)12(2)26(25-11)10-15-16(21)4-3-5-17(15)22/h3-9H,10H2,1-2H3,(H2,23,24,27)
InChIKeyHSMOULCCCCBRKT-UHFFFAOYSA-N
XLogP6.15
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.73
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chlorophenyl)-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea
CID 17381589
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroacetamide
CID 19337687
1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-nitrophenyl)urea
CID 2212241
1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3,4-dimethylphenyl)urea
CID 17374961
1-(2-chlorophenyl)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea
CID 17374979
1-(3-chloro-4-fluorophenyl)-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]urea
CID 17378273
4-[(4-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19337759
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethylbenzamide
CID 19337761
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide
CID 19337696
4-chloro-N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19335656
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylfuran-3-carboxamide
CID 4049438
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpyrazole-3-carboxamide
CID 4620973

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea (CID 19447801) is 1-(4-chlorophenyl)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea is Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea?
The InChIKey is HSMOULCCCCBRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl3N4O/c1-11-18(24-19(27)23-14-8-6-13(20)7-9-14)12(2)26(25-11)10-15-16(21)4-3-5-17(15)22/h3-9H,10H2,1-2H3,(H2,23,24,27).
What are the key properties of 1-(4-chlorophenyl)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea?
1-(4-chlorophenyl)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea has a molecular weight of 423.73 g/mol, XLogP of 6.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea is sourced from PubChem (CID 19447801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).