1-(4-methylphenyl)-3-[1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]urea

C21H24N6O — CID 53181789

IUPAC1-(4-methylphenyl)-3-[1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]urea
SMILESCc1ccc(NC(=O)NC2CCCN(c3cc(-c4ccncc4)[nH]n3)C2)cc1
InChIInChI=1S/C21H24N6O/c1-15-4-6-17(7-5-15)23-21(28)24-18-3-2-12-27(14-18)20-13-19(25-26-20)16-8-10-22-11-9-16/h4-11,13,18H,2-3,12,14H2,1H3,(H,25,26)(H2,23,24,28)
InChIKeyFXZWFFFBVDQKRH-UHFFFAOYSA-N
MW376.46 g/mol
LogP3.57
Rot. Bonds4

About 1-(4-methylphenyl)-3-[1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]urea

1-(4-methylphenyl)-3-[1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]urea (PubChem CID 53181789) has the molecular formula C21H24N6O and a molecular weight of 376.46 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]urea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]urea
PubChem CID53181789
Molecular FormulaC21H24N6O
Molecular Weight376.46 g/mol
Exact Mass376.20
IUPAC Name1-(4-methylphenyl)-3-[1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]urea
SMILESCc1ccc(NC(=O)NC2CCCN(c3cc(-c4ccncc4)[nH]n3)C2)cc1
InChIInChI=1S/C21H24N6O/c1-15-4-6-17(7-5-15)23-21(28)24-18-3-2-12-27(14-18)20-13-19(25-26-20)16-8-10-22-11-9-16/h4-11,13,18H,2-3,12,14H2,1H3,(H,25,26)(H2,23,24,28)
InChIKeyFXZWFFFBVDQKRH-UHFFFAOYSA-N
XLogP3.57
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-[1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]urea?
The IUPAC name of 1-(4-methylphenyl)-3-[1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]urea (CID 53181789) is 1-(4-methylphenyl)-3-[1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]urea.
What is the SMILES notation for 1-(4-methylphenyl)-3-[1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]urea?
The canonical SMILES for 1-(4-methylphenyl)-3-[1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]urea is Cc1ccc(NC(=O)NC2CCCN(c3cc(-c4ccncc4)[nH]n3)C2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]urea?
The InChIKey is FXZWFFFBVDQKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O/c1-15-4-6-17(7-5-15)23-21(28)24-18-3-2-12-27(14-18)20-13-19(25-26-20)16-8-10-22-11-9-16/h4-11,13,18H,2-3,12,14H2,1H3,(H,25,26)(H2,23,24,28).
What are the key properties of 1-(4-methylphenyl)-3-[1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]urea?
1-(4-methylphenyl)-3-[1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]urea has a molecular weight of 376.46 g/mol, XLogP of 3.57, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]urea is sourced from PubChem (CID 53181789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).