1-(4-cyano-1-methylpyrazol-3-yl)-3-(3,4-dichlorophenyl)urea

C12H9Cl2N5O — CID 104593247

IUPAC1-(4-cyano-1-methylpyrazol-3-yl)-3-(3,4-dichlorophenyl)urea
SMILESCn1cc(C#N)c(NC(=O)Nc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C12H9Cl2N5O/c1-19-6-7(5-15)11(18-19)17-12(20)16-8-2-3-9(13)10(14)4-8/h2-4,6H,1H3,(H2,16,17,18,20)
InChIKeyDXHZTKUBRINUEB-UHFFFAOYSA-N
MW310.14 g/mol
LogP3.24
Rot. Bonds2

About 1-(4-cyano-1-methylpyrazol-3-yl)-3-(3,4-dichlorophenyl)urea

1-(4-cyano-1-methylpyrazol-3-yl)-3-(3,4-dichlorophenyl)urea (PubChem CID 104593247) has the molecular formula C12H9Cl2N5O and a molecular weight of 310.14 g/mol. Its IUPAC name is 1-(4-cyano-1-methylpyrazol-3-yl)-3-(3,4-dichlorophenyl)urea.

Molecular Properties

Compound Name1-(4-cyano-1-methylpyrazol-3-yl)-3-(3,4-dichlorophenyl)urea
PubChem CID104593247
Molecular FormulaC12H9Cl2N5O
Molecular Weight310.14 g/mol
Exact Mass309.02
IUPAC Name1-(4-cyano-1-methylpyrazol-3-yl)-3-(3,4-dichlorophenyl)urea
SMILESCn1cc(C#N)c(NC(=O)Nc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C12H9Cl2N5O/c1-19-6-7(5-15)11(18-19)17-12(20)16-8-2-3-9(13)10(14)4-8/h2-4,6H,1H3,(H2,16,17,18,20)
InChIKeyDXHZTKUBRINUEB-UHFFFAOYSA-N
XLogP3.24
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.14
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-cyano-1-methylpyrazol-3-yl)-3-(3-methylphenyl)urea
CID 104593236
4-bromo-2-chloro-N-(4-cyano-1-methylpyrazol-3-yl)benzamide
CID 104593077
4-amino-N-(4-chloro-3-cyanophenyl)-1-methylpyrazole-3-carboxamide
CID 65354494
N-(4-cyano-1-methylpyrazol-3-yl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 113430347
N-(4-cyano-1-methylpyrazol-3-yl)cyclopentanecarboxamide
CID 112696251
1-(4-aminophenyl)-3-(3-chloro-4-cyanophenyl)urea
CID 43469099
N-(4-cyano-1-methylpyrazol-3-yl)-5-methylpyridine-3-carboxamide
CID 104593096
1-(3,4-dichlorophenyl)-3-(4-hydroxyphenyl)urea
CID 639709
1-(3-chloro-4-hydroxyphenyl)-3-(3,4-dichlorophenyl)urea
CID 64788304
1-(3-chloro-4-cyanophenyl)-3-ethylurea
CID 115569840
N-(3,4-dichlorophenyl)-1-methylpyrrole-3-carboxamide
CID 110863945
N-(4-cyano-1-methylpyrazol-3-yl)naphthalene-1-carboxamide
CID 104593170

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyano-1-methylpyrazol-3-yl)-3-(3,4-dichlorophenyl)urea?
The IUPAC name of 1-(4-cyano-1-methylpyrazol-3-yl)-3-(3,4-dichlorophenyl)urea (CID 104593247) is 1-(4-cyano-1-methylpyrazol-3-yl)-3-(3,4-dichlorophenyl)urea.
What is the SMILES notation for 1-(4-cyano-1-methylpyrazol-3-yl)-3-(3,4-dichlorophenyl)urea?
The canonical SMILES for 1-(4-cyano-1-methylpyrazol-3-yl)-3-(3,4-dichlorophenyl)urea is Cn1cc(C#N)c(NC(=O)Nc2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of 1-(4-cyano-1-methylpyrazol-3-yl)-3-(3,4-dichlorophenyl)urea?
The InChIKey is DXHZTKUBRINUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2N5O/c1-19-6-7(5-15)11(18-19)17-12(20)16-8-2-3-9(13)10(14)4-8/h2-4,6H,1H3,(H2,16,17,18,20).
What are the key properties of 1-(4-cyano-1-methylpyrazol-3-yl)-3-(3,4-dichlorophenyl)urea?
1-(4-cyano-1-methylpyrazol-3-yl)-3-(3,4-dichlorophenyl)urea has a molecular weight of 310.14 g/mol, XLogP of 3.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyano-1-methylpyrazol-3-yl)-3-(3,4-dichlorophenyl)urea is sourced from PubChem (CID 104593247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).