1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[(1S,4R)-4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]urea

C26H32N4O — CID 122642809

IUPAC1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[(1S,4R)-4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)N[C@H]2CC[C@@H](C)c3ccccc32)cc1
InChIInChI=1S/C26H32N4O/c1-17-10-13-19(14-11-17)30-24(16-23(29-30)26(3,4)5)28-25(31)27-22-15-12-18(2)20-8-6-7-9-21(20)22/h6-11,13-14,16,18,22H,12,15H2,1-5H3,(H2,27,28,31)/t18-,22+/m1/s1
InChIKeyQJJISPRSSZTAFF-GCJKJVERSA-N
MW416.57 g/mol
LogP6.24
Rot. Bonds3

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[(1S,4R)-4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[(1S,4R)-4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]urea (PubChem CID 122642809) has the molecular formula C26H32N4O and a molecular weight of 416.57 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[(1S,4R)-4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[(1S,4R)-4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]urea
PubChem CID122642809
Molecular FormulaC26H32N4O
Molecular Weight416.57 g/mol
Exact Mass416.26
IUPAC Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[(1S,4R)-4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)N[C@H]2CC[C@@H](C)c3ccccc32)cc1
InChIInChI=1S/C26H32N4O/c1-17-10-13-19(14-11-17)30-24(16-23(29-30)26(3,4)5)28-25(31)27-22-15-12-18(2)20-8-6-7-9-21(20)22/h6-11,13-14,16,18,22H,12,15H2,1-5H3,(H2,27,28,31)/t18-,22+/m1/s1
InChIKeyQJJISPRSSZTAFF-GCJKJVERSA-N
XLogP6.24
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.57
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(2,3-dihydro-1H-inden-1-yl)urea
CID 11079289
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CID 86687092
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1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-1-propan-2-ylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;formic acid
CID 159247890
ethyl 2-[3-[3-tert-butyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]acetate
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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[(1S,4R)-4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[(1S,4R)-4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]urea (CID 122642809) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[(1S,4R)-4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[(1S,4R)-4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[(1S,4R)-4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)N[C@H]2CC[C@@H](C)c3ccccc32)cc1.
What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[(1S,4R)-4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
The InChIKey is QJJISPRSSZTAFF-GCJKJVERSA-N. The full InChI is InChI=1S/C26H32N4O/c1-17-10-13-19(14-11-17)30-24(16-23(29-30)26(3,4)5)28-25(31)27-22-15-12-18(2)20-8-6-7-9-21(20)22/h6-11,13-14,16,18,22H,12,15H2,1-5H3,(H2,27,28,31)/t18-,22+/m1/s1.
What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[(1S,4R)-4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[(1S,4R)-4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]urea has a molecular weight of 416.57 g/mol, XLogP of 6.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[(1S,4R)-4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]urea is sourced from PubChem (CID 122642809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).