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

C29H32FN5O4 — CID 11713522

IUPAC1-[3-tert-butyl-1-[4-(3-hydroxypropoxy)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea
SMILESCc1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(OCCCO)cc3)c(F)c2)ccn1
InChIInChI=1S/C29H32FN5O4/c1-19-16-23(12-13-31-19)39-22-10-11-25(24(30)17-22)32-28(37)33-27-18-26(29(2,3)4)34-35(27)20-6-8-21(9-7-20)38-15-5-14-36/h6-13,16-18,36H,5,14-15H2,1-4H3,(H2,32,33,37)
InChIKeyUDJCREBRPUSTLP-UHFFFAOYSA-N
MW533.60 g/mol
LogP6.21
Rot. Bonds9

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

1-[3-tert-butyl-1-[4-(3-hydroxypropoxy)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea (PubChem CID 11713522) has the molecular formula C29H32FN5O4 and a molecular weight of 533.60 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[4-(3-hydroxypropoxy)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-[4-(3-hydroxypropoxy)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea
PubChem CID11713522
Molecular FormulaC29H32FN5O4
Molecular Weight533.60 g/mol
Exact Mass533.24
IUPAC Name1-[3-tert-butyl-1-[4-(3-hydroxypropoxy)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea
SMILESCc1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(OCCCO)cc3)c(F)c2)ccn1
InChIInChI=1S/C29H32FN5O4/c1-19-16-23(12-13-31-19)39-22-10-11-25(24(30)17-22)32-28(37)33-27-18-26(29(2,3)4)34-35(27)20-6-8-21(9-7-20)38-15-5-14-36/h6-13,16-18,36H,5,14-15H2,1-4H3,(H2,32,33,37)
InChIKeyUDJCREBRPUSTLP-UHFFFAOYSA-N
XLogP6.21
TPSA110.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.60
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[4-(3-hydroxypropoxy)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea?
The IUPAC name of 1-[3-tert-butyl-1-[4-(3-hydroxypropoxy)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea (CID 11713522) is 1-[3-tert-butyl-1-[4-(3-hydroxypropoxy)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-[4-(3-hydroxypropoxy)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-[4-(3-hydroxypropoxy)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea is Cc1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(OCCCO)cc3)c(F)c2)ccn1.
What is the InChIKey of 1-[3-tert-butyl-1-[4-(3-hydroxypropoxy)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea?
The InChIKey is UDJCREBRPUSTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN5O4/c1-19-16-23(12-13-31-19)39-22-10-11-25(24(30)17-22)32-28(37)33-27-18-26(29(2,3)4)34-35(27)20-6-8-21(9-7-20)38-15-5-14-36/h6-13,16-18,36H,5,14-15H2,1-4H3,(H2,32,33,37).
What are the key properties of 1-[3-tert-butyl-1-[4-(3-hydroxypropoxy)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea?
1-[3-tert-butyl-1-[4-(3-hydroxypropoxy)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea has a molecular weight of 533.60 g/mol, XLogP of 6.21, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-[4-(3-hydroxypropoxy)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea is sourced from PubChem (CID 11713522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).