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

C31H30N8O2 — CID 25105825

IUPAC1-[3-tert-butyl-1-(3-cyanophenyl)pyrazol-5-yl]-3-[3-methyl-4-[[2-(2-methylpyrazol-3-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESCc1cc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2cccc(C#N)c2)ccc1Oc1ccnc(-c2ccnn2C)c1
InChIInChI=1S/C31H30N8O2/c1-20-15-22(9-10-27(20)41-24-11-13-33-25(17-24)26-12-14-34-38(26)5)35-30(40)36-29-18-28(31(2,3)4)37-39(29)23-8-6-7-21(16-23)19-32/h6-18H,1-5H3,(H2,35,36,40)
InChIKeyXOMXOFZCPDPQPY-UHFFFAOYSA-N
MW546.64 g/mol
LogP6.58
Rot. Bonds6

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

1-[3-tert-butyl-1-(3-cyanophenyl)pyrazol-5-yl]-3-[3-methyl-4-[[2-(2-methylpyrazol-3-yl)-4-pyridinyl]oxy]phenyl]urea (PubChem CID 25105825) has the molecular formula C31H30N8O2 and a molecular weight of 546.64 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(3-cyanophenyl)pyrazol-5-yl]-3-[3-methyl-4-[[2-(2-methylpyrazol-3-yl)-4-pyridinyl]oxy]phenyl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(3-cyanophenyl)pyrazol-5-yl]-3-[3-methyl-4-[[2-(2-methylpyrazol-3-yl)-4-pyridinyl]oxy]phenyl]urea
PubChem CID25105825
Molecular FormulaC31H30N8O2
Molecular Weight546.64 g/mol
Exact Mass546.25
IUPAC Name1-[3-tert-butyl-1-(3-cyanophenyl)pyrazol-5-yl]-3-[3-methyl-4-[[2-(2-methylpyrazol-3-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESCc1cc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2cccc(C#N)c2)ccc1Oc1ccnc(-c2ccnn2C)c1
InChIInChI=1S/C31H30N8O2/c1-20-15-22(9-10-27(20)41-24-11-13-33-25(17-24)26-12-14-34-38(26)5)35-30(40)36-29-18-28(31(2,3)4)37-39(29)23-8-6-7-21(16-23)19-32/h6-18H,1-5H3,(H2,35,36,40)
InChIKeyXOMXOFZCPDPQPY-UHFFFAOYSA-N
XLogP6.58
TPSA122.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.64
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[3-tert-butyl-1-(3-cyanophenyl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 25106061
N-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-2-cyanophenoxy]-2-pyridinyl]-2-methoxyacetamide
CID 53472734
1-[3-tert-butyl-1-(2,3-dihydro-1H-indol-5-yl)pyrazol-5-yl]-3-(3-cyanophenyl)urea
CID 58851361
4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-2-chlorophenoxy]pyridine-2-carboxamide
CID 58385344
1-[3-tert-butyl-1-(4-cyanophenyl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-3-yl)-4-pyridinyl]oxy]phenyl]urea
CID 25105763
4-[4-[[3-tert-butyl-1-(3,5-dimethylphenyl)pyrazol-5-yl]carbamoylamino]-2-chlorophenoxy]pyridine-2-carboxamide
CID 58385506
N-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-2-chlorophenoxy]-2-pyridinyl]-2-methoxyacetamide
CID 53472780
1-[3-tert-butyl-1-(4-cyano-3-fluorophenyl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 25106034
1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[3-[(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]urea;1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]urea;1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-[(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]urea
CID 157062917
1-[3-tert-butyl-1-(3,5-dimethylphenyl)pyrazol-5-yl]-3-(4-pyridin-4-yloxyphenyl)urea
CID 141209874
1-[3-tert-butyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazol-5-yl]-3-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 69295409
1-(3-tert-butyl-1-quinazolin-6-ylpyrazol-5-yl)-3-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 69297048

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(3-cyanophenyl)pyrazol-5-yl]-3-[3-methyl-4-[[2-(2-methylpyrazol-3-yl)-4-pyridinyl]oxy]phenyl]urea?
The IUPAC name of 1-[3-tert-butyl-1-(3-cyanophenyl)pyrazol-5-yl]-3-[3-methyl-4-[[2-(2-methylpyrazol-3-yl)-4-pyridinyl]oxy]phenyl]urea (CID 25105825) is 1-[3-tert-butyl-1-(3-cyanophenyl)pyrazol-5-yl]-3-[3-methyl-4-[[2-(2-methylpyrazol-3-yl)-4-pyridinyl]oxy]phenyl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(3-cyanophenyl)pyrazol-5-yl]-3-[3-methyl-4-[[2-(2-methylpyrazol-3-yl)-4-pyridinyl]oxy]phenyl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-(3-cyanophenyl)pyrazol-5-yl]-3-[3-methyl-4-[[2-(2-methylpyrazol-3-yl)-4-pyridinyl]oxy]phenyl]urea is Cc1cc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2cccc(C#N)c2)ccc1Oc1ccnc(-c2ccnn2C)c1.
What is the InChIKey of 1-[3-tert-butyl-1-(3-cyanophenyl)pyrazol-5-yl]-3-[3-methyl-4-[[2-(2-methylpyrazol-3-yl)-4-pyridinyl]oxy]phenyl]urea?
The InChIKey is XOMXOFZCPDPQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N8O2/c1-20-15-22(9-10-27(20)41-24-11-13-33-25(17-24)26-12-14-34-38(26)5)35-30(40)36-29-18-28(31(2,3)4)37-39(29)23-8-6-7-21(16-23)19-32/h6-18H,1-5H3,(H2,35,36,40).
What are the key properties of 1-[3-tert-butyl-1-(3-cyanophenyl)pyrazol-5-yl]-3-[3-methyl-4-[[2-(2-methylpyrazol-3-yl)-4-pyridinyl]oxy]phenyl]urea?
1-[3-tert-butyl-1-(3-cyanophenyl)pyrazol-5-yl]-3-[3-methyl-4-[[2-(2-methylpyrazol-3-yl)-4-pyridinyl]oxy]phenyl]urea has a molecular weight of 546.64 g/mol, XLogP of 6.58, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(3-cyanophenyl)pyrazol-5-yl]-3-[3-methyl-4-[[2-(2-methylpyrazol-3-yl)-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 25105825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).