1-(4-tert-butylphenyl)-3-[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]urea

C25H25N5O — CID 44621736

IUPAC1-(4-tert-butylphenyl)-3-[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]urea
SMILESCC(C)(C)c1ccc(NC(=O)Nc2cccc(-c3[nH]ncc3-c3ccncc3)c2)cc1
InChIInChI=1S/C25H25N5O/c1-25(2,3)19-7-9-20(10-8-19)28-24(31)29-21-6-4-5-18(15-21)23-22(16-27-30-23)17-11-13-26-14-12-17/h4-16H,1-3H3,(H,27,30)(H2,28,29,31)
InChIKeyWKPFZFPXHYUWFF-UHFFFAOYSA-N
MW411.51 g/mol
LogP6.08
Rot. Bonds4

About 1-(4-tert-butylphenyl)-3-[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]urea

1-(4-tert-butylphenyl)-3-[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]urea (PubChem CID 44621736) has the molecular formula C25H25N5O and a molecular weight of 411.51 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]urea.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]urea
PubChem CID44621736
Molecular FormulaC25H25N5O
Molecular Weight411.51 g/mol
Exact Mass411.21
IUPAC Name1-(4-tert-butylphenyl)-3-[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]urea
SMILESCC(C)(C)c1ccc(NC(=O)Nc2cccc(-c3[nH]ncc3-c3ccncc3)c2)cc1
InChIInChI=1S/C25H25N5O/c1-25(2,3)19-7-9-20(10-8-19)28-24(31)29-21-6-4-5-18(15-21)23-22(16-27-30-23)17-11-13-26-14-12-17/h4-16H,1-3H3,(H,27,30)(H2,28,29,31)
InChIKeyWKPFZFPXHYUWFF-UHFFFAOYSA-N
XLogP6.08
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.51
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-3-[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]urea
CID 67185993
N-[4-[[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]sulfamoyl]phenyl]acetamide
CID 67184113
N-[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]pyridine-2-carboxamide
CID 67188011
N-[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 67184873
N-(4-chlorophenyl)-3-(4-pyridin-4-yl-1H-pyrazol-5-yl)benzamide
CID 44622677
1-[2,4-difluoro-3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 58302714
N-propyl-3-(4-pyridin-4-yl-1H-pyrazol-5-yl)benzamide
CID 58302750
4-[5-(3-fluorophenyl)-1H-pyrazol-4-yl]pyridine
CID 22037203
1-(4-tert-butylphenyl)-3-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]urea
CID 121086466
N-(2-fluorophenyl)-3-(4-pyridin-4-yl-1H-pyrazol-5-yl)benzamide
CID 58302741
N-methyl-N-[[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]methyl]-4-(trifluoromethyl)benzamide
CID 69087224
2-[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 151220334

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]urea?
The IUPAC name of 1-(4-tert-butylphenyl)-3-[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]urea (CID 44621736) is 1-(4-tert-butylphenyl)-3-[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]urea.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]urea?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]urea is CC(C)(C)c1ccc(NC(=O)Nc2cccc(-c3[nH]ncc3-c3ccncc3)c2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]urea?
The InChIKey is WKPFZFPXHYUWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O/c1-25(2,3)19-7-9-20(10-8-19)28-24(31)29-21-6-4-5-18(15-21)23-22(16-27-30-23)17-11-13-26-14-12-17/h4-16H,1-3H3,(H,27,30)(H2,28,29,31).
What are the key properties of 1-(4-tert-butylphenyl)-3-[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]urea?
1-(4-tert-butylphenyl)-3-[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]urea has a molecular weight of 411.51 g/mol, XLogP of 6.08, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]urea is sourced from PubChem (CID 44621736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).