1-(3,4-dichlorophenyl)-3-[3-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]urea

C31H28Cl2N6O2 — CID 155805454

IUPAC1-(3,4-dichlorophenyl)-3-[3-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]urea
SMILESCOc1cccc(-c2nn(-c3ccccc3)cc2-c2ccnc(NCCCNC(=O)Nc3ccc(Cl)c(Cl)c3)c2)c1
InChIInChI=1S/C31H28Cl2N6O2/c1-41-25-10-5-7-22(17-25)30-26(20-39(38-30)24-8-3-2-4-9-24)21-13-16-35-29(18-21)34-14-6-15-36-31(40)37-23-11-12-27(32)28(33)19-23/h2-5,7-13,16-20H,6,14-15H2,1H3,(H,34,35)(H2,36,37,40)
InChIKeyNLBSIZDYPZEHPY-UHFFFAOYSA-N
MW587.51 g/mol
LogP7.54
Rot. Bonds10

About 1-(3,4-dichlorophenyl)-3-[3-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]urea

1-(3,4-dichlorophenyl)-3-[3-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]urea (PubChem CID 155805454) has the molecular formula C31H28Cl2N6O2 and a molecular weight of 587.51 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[3-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]urea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-[3-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]urea
PubChem CID155805454
Molecular FormulaC31H28Cl2N6O2
Molecular Weight587.51 g/mol
Exact Mass586.17
IUPAC Name1-(3,4-dichlorophenyl)-3-[3-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]urea
SMILESCOc1cccc(-c2nn(-c3ccccc3)cc2-c2ccnc(NCCCNC(=O)Nc3ccc(Cl)c(Cl)c3)c2)c1
InChIInChI=1S/C31H28Cl2N6O2/c1-41-25-10-5-7-22(17-25)30-26(20-39(38-30)24-8-3-2-4-9-24)21-13-16-35-29(18-21)34-14-6-15-36-31(40)37-23-11-12-27(32)28(33)19-23/h2-5,7-13,16-20H,6,14-15H2,1H3,(H,34,35)(H2,36,37,40)
InChIKeyNLBSIZDYPZEHPY-UHFFFAOYSA-N
XLogP7.54
TPSA93.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.51
LogP ≤ 57.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-[3-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]urea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-[3-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]urea (CID 155805454) is 1-(3,4-dichlorophenyl)-3-[3-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]urea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[3-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]urea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[3-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]urea is COc1cccc(-c2nn(-c3ccccc3)cc2-c2ccnc(NCCCNC(=O)Nc3ccc(Cl)c(Cl)c3)c2)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[3-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]urea?
The InChIKey is NLBSIZDYPZEHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28Cl2N6O2/c1-41-25-10-5-7-22(17-25)30-26(20-39(38-30)24-8-3-2-4-9-24)21-13-16-35-29(18-21)34-14-6-15-36-31(40)37-23-11-12-27(32)28(33)19-23/h2-5,7-13,16-20H,6,14-15H2,1H3,(H,34,35)(H2,36,37,40).
What are the key properties of 1-(3,4-dichlorophenyl)-3-[3-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]urea?
1-(3,4-dichlorophenyl)-3-[3-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]urea has a molecular weight of 587.51 g/mol, XLogP of 7.54, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-[3-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]urea is sourced from PubChem (CID 155805454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).