1-[3-tert-butyl-1-[3-(2-hydroxypropyl)phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea

C27H30N4O2 — CID 69338647

IUPAC1-[3-tert-butyl-1-[3-(2-hydroxypropyl)phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea
SMILESCC(O)Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3ccccc23)c1
InChIInChI=1S/C27H30N4O2/c1-18(32)15-19-9-7-12-21(16-19)31-25(17-24(30-31)27(2,3)4)29-26(33)28-23-14-8-11-20-10-5-6-13-22(20)23/h5-14,16-18,32H,15H2,1-4H3,(H2,28,29,33)
InChIKeyPWXWGXXHCHCFQS-UHFFFAOYSA-N
MW442.56 g/mol
LogP5.89
Rot. Bonds5

About 1-[3-tert-butyl-1-[3-(2-hydroxypropyl)phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea

1-[3-tert-butyl-1-[3-(2-hydroxypropyl)phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea (PubChem CID 69338647) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[3-(2-hydroxypropyl)phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-[3-(2-hydroxypropyl)phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea
PubChem CID69338647
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC Name1-[3-tert-butyl-1-[3-(2-hydroxypropyl)phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea
SMILESCC(O)Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3ccccc23)c1
InChIInChI=1S/C27H30N4O2/c1-18(32)15-19-9-7-12-21(16-19)31-25(17-24(30-31)27(2,3)4)29-26(33)28-23-14-8-11-20-10-5-6-13-22(20)23/h5-14,16-18,32H,15H2,1-4H3,(H2,28,29,33)
InChIKeyPWXWGXXHCHCFQS-UHFFFAOYSA-N
XLogP5.89
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]propanoic acid
CID 141095324
1-[3-tert-butyl-1-[3-[(3,5-dioxo-2-phenyl-1,2,4-thiadiazolidin-4-yl)methyl]phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea
CID 18449848
1-[3-tert-butyl-1-[3-[(2,4,5-trioxoimidazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea
CID 18449843
1-[3-tert-butyl-1-[4-(1-hydroxypropan-2-yl)phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea
CID 68894654
2-[3-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenoxy]acetic acid
CID 58842920
1-[3-tert-butyl-1-[3-[(3-methyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea
CID 68585105
1-[3-tert-butyl-1-(2,3-dihydro-1H-indol-6-yl)pyrazol-5-yl]-3-naphthalen-1-ylurea
CID 58851367
1-[3-tert-butyl-1-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea
CID 18449824
1-[1-(3-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-naphthalen-1-ylurea
CID 58011122
5-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]-2-methyl-N-(pyridin-4-ylmethyl)benzamide
CID 52949261
5-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]-N-(cyanomethyl)-2-methylbenzamide
CID 52949301
1-[3-tert-butyl-1-[2-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyrazol-5-yl]-3-naphthalen-1-ylurea
CID 58851706

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[3-(2-hydroxypropyl)phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea?
The IUPAC name of 1-[3-tert-butyl-1-[3-(2-hydroxypropyl)phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea (CID 69338647) is 1-[3-tert-butyl-1-[3-(2-hydroxypropyl)phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea.
What is the SMILES notation for 1-[3-tert-butyl-1-[3-(2-hydroxypropyl)phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea?
The canonical SMILES for 1-[3-tert-butyl-1-[3-(2-hydroxypropyl)phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea is CC(O)Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3ccccc23)c1.
What is the InChIKey of 1-[3-tert-butyl-1-[3-(2-hydroxypropyl)phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea?
The InChIKey is PWXWGXXHCHCFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2/c1-18(32)15-19-9-7-12-21(16-19)31-25(17-24(30-31)27(2,3)4)29-26(33)28-23-14-8-11-20-10-5-6-13-22(20)23/h5-14,16-18,32H,15H2,1-4H3,(H2,28,29,33).
What are the key properties of 1-[3-tert-butyl-1-[3-(2-hydroxypropyl)phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea?
1-[3-tert-butyl-1-[3-(2-hydroxypropyl)phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea has a molecular weight of 442.56 g/mol, XLogP of 5.89, 5 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-[3-(2-hydroxypropyl)phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea is sourced from PubChem (CID 69338647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).