1-(3,4-dichlorophenyl)-3-[3-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]urea

C19H18Cl2N4O — CID 155532080

IUPAC1-(3,4-dichlorophenyl)-3-[3-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]urea
SMILESCC(C)c1cc(-c2cccc(NC(=O)Nc3ccc(Cl)c(Cl)c3)c2)n[nH]1
InChIInChI=1S/C19H18Cl2N4O/c1-11(2)17-10-18(25-24-17)12-4-3-5-13(8-12)22-19(26)23-14-6-7-15(20)16(21)9-14/h3-11H,1-2H3,(H,24,25)(H2,22,23,26)
InChIKeyXXCVUNNPXGEHGQ-UHFFFAOYSA-N
MW389.29 g/mol
LogP6.15
Rot. Bonds4

About 1-(3,4-dichlorophenyl)-3-[3-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]urea

1-(3,4-dichlorophenyl)-3-[3-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]urea (PubChem CID 155532080) has the molecular formula C19H18Cl2N4O and a molecular weight of 389.29 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[3-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]urea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-[3-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]urea
PubChem CID155532080
Molecular FormulaC19H18Cl2N4O
Molecular Weight389.29 g/mol
Exact Mass388.09
IUPAC Name1-(3,4-dichlorophenyl)-3-[3-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]urea
SMILESCC(C)c1cc(-c2cccc(NC(=O)Nc3ccc(Cl)c(Cl)c3)c2)n[nH]1
InChIInChI=1S/C19H18Cl2N4O/c1-11(2)17-10-18(25-24-17)12-4-3-5-13(8-12)22-19(26)23-14-6-7-15(20)16(21)9-14/h3-11H,1-2H3,(H,24,25)(H2,22,23,26)
InChIKeyXXCVUNNPXGEHGQ-UHFFFAOYSA-N
XLogP6.15
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.29
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-[3-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]urea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-[3-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]urea (CID 155532080) is 1-(3,4-dichlorophenyl)-3-[3-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]urea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[3-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]urea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[3-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]urea is CC(C)c1cc(-c2cccc(NC(=O)Nc3ccc(Cl)c(Cl)c3)c2)n[nH]1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[3-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]urea?
The InChIKey is XXCVUNNPXGEHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N4O/c1-11(2)17-10-18(25-24-17)12-4-3-5-13(8-12)22-19(26)23-14-6-7-15(20)16(21)9-14/h3-11H,1-2H3,(H,24,25)(H2,22,23,26).
What are the key properties of 1-(3,4-dichlorophenyl)-3-[3-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]urea?
1-(3,4-dichlorophenyl)-3-[3-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]urea has a molecular weight of 389.29 g/mol, XLogP of 6.15, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-[3-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]urea is sourced from PubChem (CID 155532080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).