1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-fluoro-4-[(3-methyl-4-pyridinyl)oxy]phenyl]urea

C27H28FN5O2 — CID 149303919

IUPAC1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-fluoro-4-[(3-methyl-4-pyridinyl)oxy]phenyl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccncc3C)cc2F)cc1
InChIInChI=1S/C27H28FN5O2/c1-17-6-8-19(9-7-17)33-25(15-24(32-33)27(3,4)5)31-26(34)30-22-11-10-20(14-21(22)28)35-23-12-13-29-16-18(23)2/h6-16H,1-5H3,(H2,30,31,34)
InChIKeyXXHHVHVEBOJTAY-UHFFFAOYSA-N
MW473.55 g/mol
LogP6.76
Rot. Bonds5

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-fluoro-4-[(3-methyl-4-pyridinyl)oxy]phenyl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-fluoro-4-[(3-methyl-4-pyridinyl)oxy]phenyl]urea (PubChem CID 149303919) has the molecular formula C27H28FN5O2 and a molecular weight of 473.55 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-fluoro-4-[(3-methyl-4-pyridinyl)oxy]phenyl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-fluoro-4-[(3-methyl-4-pyridinyl)oxy]phenyl]urea
PubChem CID149303919
Molecular FormulaC27H28FN5O2
Molecular Weight473.55 g/mol
Exact Mass473.22
IUPAC Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-fluoro-4-[(3-methyl-4-pyridinyl)oxy]phenyl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccncc3C)cc2F)cc1
InChIInChI=1S/C27H28FN5O2/c1-17-6-8-19(9-7-17)33-25(15-24(32-33)27(3,4)5)31-26(34)30-22-11-10-20(14-21(22)28)35-23-12-13-29-16-18(23)2/h6-16H,1-5H3,(H2,30,31,34)
InChIKeyXXHHVHVEBOJTAY-UHFFFAOYSA-N
XLogP6.76
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.55
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-fluoro-4-[(3-methyl-4-pyridinyl)oxy]phenyl]urea?
The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-fluoro-4-[(3-methyl-4-pyridinyl)oxy]phenyl]urea (CID 149303919) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-fluoro-4-[(3-methyl-4-pyridinyl)oxy]phenyl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-fluoro-4-[(3-methyl-4-pyridinyl)oxy]phenyl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-fluoro-4-[(3-methyl-4-pyridinyl)oxy]phenyl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccncc3C)cc2F)cc1.
What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-fluoro-4-[(3-methyl-4-pyridinyl)oxy]phenyl]urea?
The InChIKey is XXHHVHVEBOJTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O2/c1-17-6-8-19(9-7-17)33-25(15-24(32-33)27(3,4)5)31-26(34)30-22-11-10-20(14-21(22)28)35-23-12-13-29-16-18(23)2/h6-16H,1-5H3,(H2,30,31,34).
What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-fluoro-4-[(3-methyl-4-pyridinyl)oxy]phenyl]urea?
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-fluoro-4-[(3-methyl-4-pyridinyl)oxy]phenyl]urea has a molecular weight of 473.55 g/mol, XLogP of 6.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-fluoro-4-[(3-methyl-4-pyridinyl)oxy]phenyl]urea is sourced from PubChem (CID 149303919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).