3-[[2,3-dichloro-4-(1H-pyrazol-4-yl)phenyl]methyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea

C18H23Cl2N5O — CID 129137657

IUPAC3-[[2,3-dichloro-4-(1H-pyrazol-4-yl)phenyl]methyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea
SMILESCN1CCC(N(C)C(=O)NCc2ccc(-c3cn[nH]c3)c(Cl)c2Cl)CC1
InChIInChI=1S/C18H23Cl2N5O/c1-24-7-5-14(6-8-24)25(2)18(26)21-9-12-3-4-15(17(20)16(12)19)13-10-22-23-11-13/h3-4,10-11,14H,5-9H2,1-2H3,(H,21,26)(H,22,23)
InChIKeyIMOPRWHKWLWFGH-UHFFFAOYSA-N
MW396.32 g/mol
LogP3.62
Rot. Bonds4

About 3-[[2,3-dichloro-4-(1H-pyrazol-4-yl)phenyl]methyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea

3-[[2,3-dichloro-4-(1H-pyrazol-4-yl)phenyl]methyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea (PubChem CID 129137657) has the molecular formula C18H23Cl2N5O and a molecular weight of 396.32 g/mol. Its IUPAC name is 3-[[2,3-dichloro-4-(1H-pyrazol-4-yl)phenyl]methyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea.

Molecular Properties

Compound Name3-[[2,3-dichloro-4-(1H-pyrazol-4-yl)phenyl]methyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea
PubChem CID129137657
Molecular FormulaC18H23Cl2N5O
Molecular Weight396.32 g/mol
Exact Mass395.13
IUPAC Name3-[[2,3-dichloro-4-(1H-pyrazol-4-yl)phenyl]methyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea
SMILESCN1CCC(N(C)C(=O)NCc2ccc(-c3cn[nH]c3)c(Cl)c2Cl)CC1
InChIInChI=1S/C18H23Cl2N5O/c1-24-7-5-14(6-8-24)25(2)18(26)21-9-12-3-4-15(17(20)16(12)19)13-10-22-23-11-13/h3-4,10-11,14H,5-9H2,1-2H3,(H,21,26)(H,22,23)
InChIKeyIMOPRWHKWLWFGH-UHFFFAOYSA-N
XLogP3.62
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.32
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[2,3-dichloro-4-(1H-pyrazol-4-yl)phenyl]methyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea?
The IUPAC name of 3-[[2,3-dichloro-4-(1H-pyrazol-4-yl)phenyl]methyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea (CID 129137657) is 3-[[2,3-dichloro-4-(1H-pyrazol-4-yl)phenyl]methyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea.
What is the SMILES notation for 3-[[2,3-dichloro-4-(1H-pyrazol-4-yl)phenyl]methyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea?
The canonical SMILES for 3-[[2,3-dichloro-4-(1H-pyrazol-4-yl)phenyl]methyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea is CN1CCC(N(C)C(=O)NCc2ccc(-c3cn[nH]c3)c(Cl)c2Cl)CC1.
What is the InChIKey of 3-[[2,3-dichloro-4-(1H-pyrazol-4-yl)phenyl]methyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea?
The InChIKey is IMOPRWHKWLWFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23Cl2N5O/c1-24-7-5-14(6-8-24)25(2)18(26)21-9-12-3-4-15(17(20)16(12)19)13-10-22-23-11-13/h3-4,10-11,14H,5-9H2,1-2H3,(H,21,26)(H,22,23).
What are the key properties of 3-[[2,3-dichloro-4-(1H-pyrazol-4-yl)phenyl]methyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea?
3-[[2,3-dichloro-4-(1H-pyrazol-4-yl)phenyl]methyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea has a molecular weight of 396.32 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,3-dichloro-4-(1H-pyrazol-4-yl)phenyl]methyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea is sourced from PubChem (CID 129137657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).