1-[3-tert-butyl-1-[4-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea

C25H26N4O2 — CID 46870032

IUPAC1-[3-tert-butyl-1-[4-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea
SMILESCC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(-c2ccc(CO)cc2)n1
InChIInChI=1S/C25H26N4O2/c1-25(2,3)22-15-23(29(28-22)19-13-11-17(16-30)12-14-19)27-24(31)26-21-10-6-8-18-7-4-5-9-20(18)21/h4-15,30H,16H2,1-3H3,(H2,26,27,31)
InChIKeyMKYJHFRHAZBFKJ-UHFFFAOYSA-N
MW414.51 g/mol
LogP5.46
Rot. Bonds4

About 1-[3-tert-butyl-1-[4-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea

1-[3-tert-butyl-1-[4-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea (PubChem CID 46870032) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[4-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-[4-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea
PubChem CID46870032
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name1-[3-tert-butyl-1-[4-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea
SMILESCC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(-c2ccc(CO)cc2)n1
InChIInChI=1S/C25H26N4O2/c1-25(2,3)22-15-23(29(28-22)19-13-11-17(16-30)12-14-19)27-24(31)26-21-10-6-8-18-7-4-5-9-20(18)21/h4-15,30H,16H2,1-3H3,(H2,26,27,31)
InChIKeyMKYJHFRHAZBFKJ-UHFFFAOYSA-N
XLogP5.46
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-1-naphthalen-1-ylurea
CID 23646852
1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-naphthalen-1-ylurea
CID 25174101
3-(4-(3-tert-butyl-5-(3-naphthalen-1-ylureido)-1H-pyrazol-1-yl)phenyl)propanoic acid
CID 11554302
1-(3-Tert-butyl-1-phenylpyrazol-5-yl)-3-naphthalen-1-ylurea
CID 10883516
1-(3-Tert-butyl-1-phenylpyrazol-5-yl)-3-naphthalen-2-ylurea
CID 10915990
1-(3-Tert-butyl-1-naphthalen-2-ylpyrazol-5-yl)-3-phenylurea
CID 11079518
1-[3-Tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(4-phenylnaphthalen-1-yl)urea
CID 9956567
US10351575, Example 148
CID 90157232
1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[(1R,2R)-2-hydroxy-7-(hydroxymethyl)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]urea
CID 90169192
1-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-3-naphthalen-1-ylurea
CID 117967558
US10351575, Example 100
CID 124114905
1-[3-Tert-butyl-1-[4-(hydroxymethyl)naphthalen-2-yl]pyrazol-5-yl]-3-(2,3,5-trifluorophenyl)urea
CID 11853188

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[4-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea?
The IUPAC name of 1-[3-tert-butyl-1-[4-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea (CID 46870032) is 1-[3-tert-butyl-1-[4-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea.
What is the SMILES notation for 1-[3-tert-butyl-1-[4-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea?
The canonical SMILES for 1-[3-tert-butyl-1-[4-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea is CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(-c2ccc(CO)cc2)n1.
What is the InChIKey of 1-[3-tert-butyl-1-[4-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea?
The InChIKey is MKYJHFRHAZBFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-25(2,3)22-15-23(29(28-22)19-13-11-17(16-30)12-14-19)27-24(31)26-21-10-6-8-18-7-4-5-9-20(18)21/h4-15,30H,16H2,1-3H3,(H2,26,27,31).
What are the key properties of 1-[3-tert-butyl-1-[4-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea?
1-[3-tert-butyl-1-[4-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea has a molecular weight of 414.51 g/mol, XLogP of 5.46, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-[4-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea is sourced from PubChem (CID 46870032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).