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

C22H26N6O — CID 53181800

IUPAC1-[(4-methylphenyl)methyl]-3-[1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]urea
SMILESCc1ccc(CNC(=O)NC2CCCN(c3cc(-c4ccncc4)[nH]n3)C2)cc1
InChIInChI=1S/C22H26N6O/c1-16-4-6-17(7-5-16)14-24-22(29)25-19-3-2-12-28(15-19)21-13-20(26-27-21)18-8-10-23-11-9-18/h4-11,13,19H,2-3,12,14-15H2,1H3,(H,26,27)(H2,24,25,29)
InChIKeyVDAMDDQFGGRNBV-UHFFFAOYSA-N
MW390.49 g/mol
LogP3.25
Rot. Bonds5

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

1-[(4-methylphenyl)methyl]-3-[1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]urea (PubChem CID 53181800) has the molecular formula C22H26N6O and a molecular weight of 390.49 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methyl]-3-[1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]urea.

Molecular Properties

Compound Name1-[(4-methylphenyl)methyl]-3-[1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]urea
PubChem CID53181800
Molecular FormulaC22H26N6O
Molecular Weight390.49 g/mol
Exact Mass390.22
IUPAC Name1-[(4-methylphenyl)methyl]-3-[1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]urea
SMILESCc1ccc(CNC(=O)NC2CCCN(c3cc(-c4ccncc4)[nH]n3)C2)cc1
InChIInChI=1S/C22H26N6O/c1-16-4-6-17(7-5-16)14-24-22(29)25-19-3-2-12-28(15-19)21-13-20(26-27-21)18-8-10-23-11-9-18/h4-11,13,19H,2-3,12,14-15H2,1H3,(H,26,27)(H2,24,25,29)
InChIKeyVDAMDDQFGGRNBV-UHFFFAOYSA-N
XLogP3.25
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methylphenyl)-3-[1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]urea
CID 53181789
N-[1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]pyridine-4-carboxamide
CID 53181017
1-phenyl-3-[1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]urea
CID 53181782
4-methoxy-N-[1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]benzamide
CID 53181016
2-(3-methylphenyl)-N-[(3S)-1-(5-phenyl-1H-pyrazol-3-yl)piperidin-3-yl]acetamide
CID 99740846
2-(4-fluorophenyl)-N-[(3R)-1-(5-phenyl-1H-pyrazol-3-yl)piperidin-3-yl]acetamide
CID 99756596
N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-3,5-dimethylbenzamide
CID 99741436
N-[1-(5-phenyl-1H-pyrazol-3-yl)piperidin-3-yl]pyrazine-2-carboxamide
CID 91904766
N-[(3R)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]pyridine-2-carboxamide
CID 99740869
N-[1-(5-phenyl-1H-pyrazol-3-yl)piperidin-3-yl]-2-thiophen-3-ylacetamide
CID 91887783
5-bromo-N-[1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]furan-2-carboxamide
CID 91887808
2-(3-methylphenoxy)-N-[(3R)-1-(5-phenyl-1H-pyrazol-3-yl)piperidin-3-yl]acetamide
CID 99740798

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)methyl]-3-[1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]urea?
The IUPAC name of 1-[(4-methylphenyl)methyl]-3-[1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]urea (CID 53181800) is 1-[(4-methylphenyl)methyl]-3-[1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]urea.
What is the SMILES notation for 1-[(4-methylphenyl)methyl]-3-[1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]urea?
The canonical SMILES for 1-[(4-methylphenyl)methyl]-3-[1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]urea is Cc1ccc(CNC(=O)NC2CCCN(c3cc(-c4ccncc4)[nH]n3)C2)cc1.
What is the InChIKey of 1-[(4-methylphenyl)methyl]-3-[1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]urea?
The InChIKey is VDAMDDQFGGRNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O/c1-16-4-6-17(7-5-16)14-24-22(29)25-19-3-2-12-28(15-19)21-13-20(26-27-21)18-8-10-23-11-9-18/h4-11,13,19H,2-3,12,14-15H2,1H3,(H,26,27)(H2,24,25,29).
What are the key properties of 1-[(4-methylphenyl)methyl]-3-[1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]urea?
1-[(4-methylphenyl)methyl]-3-[1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]urea has a molecular weight of 390.49 g/mol, XLogP of 3.25, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methyl]-3-[1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]urea is sourced from PubChem (CID 53181800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).