1-(4-chlorophenyl)-3-[2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazol-3-yl]urea

C16H12Cl3N5O — CID 108781467

IUPAC1-(4-chlorophenyl)-3-[2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazol-3-yl]urea
SMILESCc1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2ncc(Cl)cc2Cl)n1
InChIInChI=1S/C16H12Cl3N5O/c1-9-6-14(22-16(25)21-12-4-2-10(17)3-5-12)24(23-9)15-13(19)7-11(18)8-20-15/h2-8H,1H3,(H2,21,22,25)
InChIKeyLDLXNBXDVWSDPA-UHFFFAOYSA-N
MW396.67 g/mol
LogP5.18
Rot. Bonds3

About 1-(4-chlorophenyl)-3-[2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazol-3-yl]urea

1-(4-chlorophenyl)-3-[2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazol-3-yl]urea (PubChem CID 108781467) has the molecular formula C16H12Cl3N5O and a molecular weight of 396.67 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazol-3-yl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazol-3-yl]urea
PubChem CID108781467
Molecular FormulaC16H12Cl3N5O
Molecular Weight396.67 g/mol
Exact Mass395.01
IUPAC Name1-(4-chlorophenyl)-3-[2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazol-3-yl]urea
SMILESCc1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2ncc(Cl)cc2Cl)n1
InChIInChI=1S/C16H12Cl3N5O/c1-9-6-14(22-16(25)21-12-4-2-10(17)3-5-12)24(23-9)15-13(19)7-11(18)8-20-15/h2-8H,1H3,(H2,21,22,25)
InChIKeyLDLXNBXDVWSDPA-UHFFFAOYSA-N
XLogP5.18
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.67
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-[2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazol-3-yl]propanamide
CID 108756176
2-(4-chlorophenoxy)-N-[2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazol-3-yl]-2-methylpropanamide
CID 108756054
2-chloro-N-[2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazol-3-yl]-6-fluorobenzamide
CID 108732661
N-[2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazol-3-yl]pyridine-3-carboxamide
CID 108756056
N-[2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazol-3-yl]-4-(4-methylphenyl)-4-oxobutanamide
CID 108732713
N-[2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazol-3-yl]-6-(1,3-dioxoisoindol-2-yl)hexanamide
CID 108756105
N-[2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazol-3-yl]-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 108756112
methyl 2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazole-3-carboxylate
CID 58158937
N-[6-[[2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazol-3-yl]amino]-6-oxohexyl]benzamide
CID 108732627
N-[2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazol-3-yl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 108756145
(E)-N-[2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazol-3-yl]-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 108756175
1-(3,4-difluorophenyl)-3-(5-methyl-2-pyridin-4-ylpyrazol-3-yl)urea
CID 71812408

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazol-3-yl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazol-3-yl]urea (CID 108781467) is 1-(4-chlorophenyl)-3-[2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazol-3-yl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazol-3-yl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazol-3-yl]urea is Cc1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2ncc(Cl)cc2Cl)n1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazol-3-yl]urea?
The InChIKey is LDLXNBXDVWSDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl3N5O/c1-9-6-14(22-16(25)21-12-4-2-10(17)3-5-12)24(23-9)15-13(19)7-11(18)8-20-15/h2-8H,1H3,(H2,21,22,25).
What are the key properties of 1-(4-chlorophenyl)-3-[2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazol-3-yl]urea?
1-(4-chlorophenyl)-3-[2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazol-3-yl]urea has a molecular weight of 396.67 g/mol, XLogP of 5.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazol-3-yl]urea is sourced from PubChem (CID 108781467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).