1-[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]-3-(2-fluoro-4-pyridin-4-yloxyphenyl)urea

C23H26FN5O2 — CID 149430011

IUPAC1-[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]-3-(2-fluoro-4-pyridin-4-yloxyphenyl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccncc3)cc2F)n(CC2CC2)n1
InChIInChI=1S/C23H26FN5O2/c1-23(2,3)20-13-21(29(28-20)14-15-4-5-15)27-22(30)26-19-7-6-17(12-18(19)24)31-16-8-10-25-11-9-16/h6-13,15H,4-5,14H2,1-3H3,(H2,26,27,30)
InChIKeyYUVYIYAJYYHGJP-UHFFFAOYSA-N
MW423.49 g/mol
LogP5.56
Rot. Bonds6

About 1-[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]-3-(2-fluoro-4-pyridin-4-yloxyphenyl)urea

1-[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]-3-(2-fluoro-4-pyridin-4-yloxyphenyl)urea (PubChem CID 149430011) has the molecular formula C23H26FN5O2 and a molecular weight of 423.49 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]-3-(2-fluoro-4-pyridin-4-yloxyphenyl)urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]-3-(2-fluoro-4-pyridin-4-yloxyphenyl)urea
PubChem CID149430011
Molecular FormulaC23H26FN5O2
Molecular Weight423.49 g/mol
Exact Mass423.21
IUPAC Name1-[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]-3-(2-fluoro-4-pyridin-4-yloxyphenyl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccncc3)cc2F)n(CC2CC2)n1
InChIInChI=1S/C23H26FN5O2/c1-23(2,3)20-13-21(29(28-20)14-15-4-5-15)27-22(30)26-19-7-6-17(12-18(19)24)31-16-8-10-25-11-9-16/h6-13,15H,4-5,14H2,1-3H3,(H2,26,27,30)
InChIKeyYUVYIYAJYYHGJP-UHFFFAOYSA-N
XLogP5.56
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.49
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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Cct196969
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1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[4-[(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea
CID 11634929
1-(5-tert-Butyl-2-methyl-2H-pyrazol-3-yl)-3-(4-phenoxy-phenyl)-urea
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1-(5-tert-Butyl-2-methyl-2H-pyrazol-3-yl)-3-[4-(pyridin-4-ylmethoxy)-phenyl]-urea
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1-(3-Tert-butyl-1-phenylpyrazol-5-yl)-3-[4-[(2,3-dioxo-1,4-dihydropyrido[2,3-b]pyrazin-8-yl)oxy]-2-fluorophenyl]urea
CID 44132041
1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-fluoro-4-[(2-oxo-1H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea
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1-[4-[(3-amino-2-oxo-1H-pyrido[2,3-b]pyrazin-8-yl)oxy]-2-fluorophenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
CID 44132212
1-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-3-(3-(2-oxo-1,2-dihydropyrido[2,3-b]pyrazin-8-yloxy)phenyl)urea
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1-[4-[(2-amino-3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]-2-fluorophenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
CID 44133177
1-(3-Tert-butyl-1-phenyl-1H-pyrazol-5-yl)-3-(2-fluoro-4-(3-methyl-2-oxo-1,2-dihydropyrido[2,3-b]pyrazin-8-yloxy)phenyl)urea
CID 44133545
1-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)-3-(4-(2-oxo-1,2-dihydropyrido[2,3-b]pyrazin-8-yloxy)phenyl)urea
CID 44133728

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]-3-(2-fluoro-4-pyridin-4-yloxyphenyl)urea?
The IUPAC name of 1-[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]-3-(2-fluoro-4-pyridin-4-yloxyphenyl)urea (CID 149430011) is 1-[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]-3-(2-fluoro-4-pyridin-4-yloxyphenyl)urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]-3-(2-fluoro-4-pyridin-4-yloxyphenyl)urea?
The canonical SMILES for 1-[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]-3-(2-fluoro-4-pyridin-4-yloxyphenyl)urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccncc3)cc2F)n(CC2CC2)n1.
What is the InChIKey of 1-[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]-3-(2-fluoro-4-pyridin-4-yloxyphenyl)urea?
The InChIKey is YUVYIYAJYYHGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O2/c1-23(2,3)20-13-21(29(28-20)14-15-4-5-15)27-22(30)26-19-7-6-17(12-18(19)24)31-16-8-10-25-11-9-16/h6-13,15H,4-5,14H2,1-3H3,(H2,26,27,30).
What are the key properties of 1-[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]-3-(2-fluoro-4-pyridin-4-yloxyphenyl)urea?
1-[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]-3-(2-fluoro-4-pyridin-4-yloxyphenyl)urea has a molecular weight of 423.49 g/mol, XLogP of 5.56, 6 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-(cyclopropylmethyl)pyrazol-5-yl]-3-(2-fluoro-4-pyridin-4-yloxyphenyl)urea is sourced from PubChem (CID 149430011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).