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

C27H26ClF3N6O2 — CID 59151802

IUPAC1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-(2-chloropyrimidin-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2cc(C(F)(F)F)ccc2Oc2ccnc(Cl)n2)cc1
InChIInChI=1S/C27H26ClF3N6O2/c1-16-5-8-19(9-6-16)37-22(14-21(36-37)26(2,3)4)34-25(38)33-15-17-13-18(27(29,30)31)7-10-20(17)39-23-11-12-32-24(28)35-23/h5-14H,15H2,1-4H3,(H2,33,34,38)
InChIKeyKFZMUFQUYGMLOW-UHFFFAOYSA-N
MW558.99 g/mol
LogP7.05
Rot. Bonds6

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

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-(2-chloropyrimidin-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 59151802) has the molecular formula C27H26ClF3N6O2 and a molecular weight of 558.99 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-(2-chloropyrimidin-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-(2-chloropyrimidin-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]urea
PubChem CID59151802
Molecular FormulaC27H26ClF3N6O2
Molecular Weight558.99 g/mol
Exact Mass558.18
IUPAC Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-(2-chloropyrimidin-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2cc(C(F)(F)F)ccc2Oc2ccnc(Cl)n2)cc1
InChIInChI=1S/C27H26ClF3N6O2/c1-16-5-8-19(9-6-16)37-22(14-21(36-37)26(2,3)4)34-25(38)33-15-17-13-18(27(29,30)31)7-10-20(17)39-23-11-12-32-24(28)35-23/h5-14H,15H2,1-4H3,(H2,33,34,38)
InChIKeyKFZMUFQUYGMLOW-UHFFFAOYSA-N
XLogP7.05
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.99
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-(trifluoromethyl)phenyl] (Z)-3-amino-N-(1-chloroethenyl)prop-2-enimidate
CID 173490338
1-[[2-[2-(4-acetylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]methyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
CID 59151890
1-[3-tert-butyl-1-(3-methylsulfanylphenyl)pyrazol-5-yl]-3-[[2-(2-chloropyrimidin-4-yl)oxyphenyl]methyl]urea
CID 59151981
methyl 3-[3-tert-butyl-5-[[2-(2-chloropyrimidin-4-yl)oxyphenyl]methylcarbamoylamino]pyrazol-1-yl]benzoate
CID 59151912
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[5-chloro-2-[(2-chloropyrimidin-4-yl)-methylamino]phenyl]methyl]urea
CID 59151932
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-chloropyrimidin-4-yl)oxynaphthalen-1-yl]urea;deuterio(iodo)methane
CID 158358605
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-(6-chloro-5-methylpyrimidin-4-yl)oxyphenyl]methyl]urea
CID 59151983
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]methyl]urea
CID 59151778
2-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]-N-cyclopropylacetamide
CID 58564824
1-[4-(2-chloropyrimidin-4-yl)oxynaphthalen-1-yl]-3-[1-(4-methylphenyl)-3-trimethylsilylpyrazol-5-yl]urea
CID 90002041
1-[[2-(1-amino-3-iminoprop-1-enoxy)phenyl]methyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
CID 173490347
methyl N-[6-[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]phenoxy]-1,3-benzothiazol-2-yl]carbamate
CID 141473128

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-(2-chloropyrimidin-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-(2-chloropyrimidin-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]urea (CID 59151802) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-(2-chloropyrimidin-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-(2-chloropyrimidin-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-(2-chloropyrimidin-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2cc(C(F)(F)F)ccc2Oc2ccnc(Cl)n2)cc1.
What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-(2-chloropyrimidin-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is KFZMUFQUYGMLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF3N6O2/c1-16-5-8-19(9-6-16)37-22(14-21(36-37)26(2,3)4)34-25(38)33-15-17-13-18(27(29,30)31)7-10-20(17)39-23-11-12-32-24(28)35-23/h5-14H,15H2,1-4H3,(H2,33,34,38).
What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-(2-chloropyrimidin-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]urea?
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-(2-chloropyrimidin-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 558.99 g/mol, XLogP of 7.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-(2-chloropyrimidin-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 59151802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).