1-[(3,4-dichlorophenyl)methyl]-3-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]urea

C20H20Cl2N4O2 — CID 5164506

IUPAC1-[(3,4-dichlorophenyl)methyl]-3-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]urea
SMILESO=C(NCc1ccc(Cl)c(Cl)c1)Nc1cnn(CCOCc2ccccc2)c1
InChIInChI=1S/C20H20Cl2N4O2/c21-18-7-6-16(10-19(18)22)11-23-20(27)25-17-12-24-26(13-17)8-9-28-14-15-4-2-1-3-5-15/h1-7,10,12-13H,8-9,11,14H2,(H2,23,25,27)
InChIKeyPXVJAXXGRVOMHI-UHFFFAOYSA-N
MW419.31 g/mol
LogP4.73
Rot. Bonds8

About 1-[(3,4-dichlorophenyl)methyl]-3-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]urea

1-[(3,4-dichlorophenyl)methyl]-3-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]urea (PubChem CID 5164506) has the molecular formula C20H20Cl2N4O2 and a molecular weight of 419.31 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-3-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]urea.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-3-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]urea
PubChem CID5164506
Molecular FormulaC20H20Cl2N4O2
Molecular Weight419.31 g/mol
Exact Mass418.10
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-3-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]urea
SMILESO=C(NCc1ccc(Cl)c(Cl)c1)Nc1cnn(CCOCc2ccccc2)c1
InChIInChI=1S/C20H20Cl2N4O2/c21-18-7-6-16(10-19(18)22)11-23-20(27)25-17-12-24-26(13-17)8-9-28-14-15-4-2-1-3-5-15/h1-7,10,12-13H,8-9,11,14H2,(H2,23,25,27)
InChIKeyPXVJAXXGRVOMHI-UHFFFAOYSA-N
XLogP4.73
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.31
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(1-benzylpyrazol-4-yl)-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 56818896
3-chloro-4-methylsulfonyl-N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]thiophene-2-carboxamide
CID 3764669
1-[(3-chloro-4-fluorophenyl)methyl]-3-(1-pyridin-2-ylpyrazol-4-yl)urea
CID 155950936
2-methyl-N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 3404846
1-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]ethanone
CID 122240899
7-methoxy-N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]-1-benzofuran-2-carboxamide
CID 4994962
3-(3-bromo-4-fluorophenyl)-N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]prop-2-enamide
CID 3272990
5-hex-1-ynyl-N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]pyridine-3-carboxamide
CID 3857340
2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]acetamide
CID 3788448
1-[(3,4-dichlorophenyl)methyl]-3-[4-(2-pyrrolidin-1-ylethoxymethyl)-1,3-thiazol-2-yl]urea;oxalic acid
CID 87756290
1-[1-(2-methoxyethyl)pyrazol-4-yl]-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]urea
CID 55794321
1-[(3,4-dichlorophenyl)methyl]-3-(3,5-dimethoxyphenyl)urea
CID 3868754

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]urea?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]urea (CID 5164506) is 1-[(3,4-dichlorophenyl)methyl]-3-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]urea.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-3-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]urea?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-3-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]urea is O=C(NCc1ccc(Cl)c(Cl)c1)Nc1cnn(CCOCc2ccccc2)c1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-3-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]urea?
The InChIKey is PXVJAXXGRVOMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N4O2/c21-18-7-6-16(10-19(18)22)11-23-20(27)25-17-12-24-26(13-17)8-9-28-14-15-4-2-1-3-5-15/h1-7,10,12-13H,8-9,11,14H2,(H2,23,25,27).
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-3-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]urea?
1-[(3,4-dichlorophenyl)methyl]-3-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]urea has a molecular weight of 419.31 g/mol, XLogP of 4.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-3-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]urea is sourced from PubChem (CID 5164506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).