1-[5-tert-butyl-2-(3-methoxyphenyl)-3,4-dihydropyrazol-3-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

C22H24ClF3N4O2 — CID 162603971

IUPAC1-[5-tert-butyl-2-(3-methoxyphenyl)-3,4-dihydropyrazol-3-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESCOc1cccc(N2N=C(C(C)(C)C)CC2NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C22H24ClF3N4O2/c1-21(2,3)18-12-19(30(29-18)14-6-5-7-15(11-14)32-4)28-20(31)27-13-8-9-17(23)16(10-13)22(24,25)26/h5-11,19H,12H2,1-4H3,(H2,27,28,31)
InChIKeyQSWYBLFIQPULMO-UHFFFAOYSA-N
MW468.91 g/mol
LogP6.13
Rot. Bonds4

About 1-[5-tert-butyl-2-(3-methoxyphenyl)-3,4-dihydropyrazol-3-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

1-[5-tert-butyl-2-(3-methoxyphenyl)-3,4-dihydropyrazol-3-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (PubChem CID 162603971) has the molecular formula C22H24ClF3N4O2 and a molecular weight of 468.91 g/mol. Its IUPAC name is 1-[5-tert-butyl-2-(3-methoxyphenyl)-3,4-dihydropyrazol-3-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[5-tert-butyl-2-(3-methoxyphenyl)-3,4-dihydropyrazol-3-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
PubChem CID162603971
Molecular FormulaC22H24ClF3N4O2
Molecular Weight468.91 g/mol
Exact Mass468.15
IUPAC Name1-[5-tert-butyl-2-(3-methoxyphenyl)-3,4-dihydropyrazol-3-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESCOc1cccc(N2N=C(C(C)(C)C)CC2NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C22H24ClF3N4O2/c1-21(2,3)18-12-19(30(29-18)14-6-5-7-15(11-14)32-4)28-20(31)27-13-8-9-17(23)16(10-13)22(24,25)26/h5-11,19H,12H2,1-4H3,(H2,27,28,31)
InChIKeyQSWYBLFIQPULMO-UHFFFAOYSA-N
XLogP6.13
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.91
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)urea
CID 97455774
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide
CID 3786041
1-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 16819774
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium
CID 8794657
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 78811709
1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-(3-methoxyphenyl)urea
CID 108876138
(3S)-1-(3-chlorophenyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 124529025
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-methoxynaphthalene-2-carboxamide
CID 7930859
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 5182093
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(phenoxymethyl)urea
CID 108888847
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2,5-dimethoxyphenyl)acetamide
CID 92670451
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(4-methoxyphenyl)methylamino]propanamide
CID 109022550

Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-2-(3-methoxyphenyl)-3,4-dihydropyrazol-3-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[5-tert-butyl-2-(3-methoxyphenyl)-3,4-dihydropyrazol-3-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (CID 162603971) is 1-[5-tert-butyl-2-(3-methoxyphenyl)-3,4-dihydropyrazol-3-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[5-tert-butyl-2-(3-methoxyphenyl)-3,4-dihydropyrazol-3-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[5-tert-butyl-2-(3-methoxyphenyl)-3,4-dihydropyrazol-3-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is COc1cccc(N2N=C(C(C)(C)C)CC2NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1.
What is the InChIKey of 1-[5-tert-butyl-2-(3-methoxyphenyl)-3,4-dihydropyrazol-3-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The InChIKey is QSWYBLFIQPULMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF3N4O2/c1-21(2,3)18-12-19(30(29-18)14-6-5-7-15(11-14)32-4)28-20(31)27-13-8-9-17(23)16(10-13)22(24,25)26/h5-11,19H,12H2,1-4H3,(H2,27,28,31).
What are the key properties of 1-[5-tert-butyl-2-(3-methoxyphenyl)-3,4-dihydropyrazol-3-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
1-[5-tert-butyl-2-(3-methoxyphenyl)-3,4-dihydropyrazol-3-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 468.91 g/mol, XLogP of 6.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-tert-butyl-2-(3-methoxyphenyl)-3,4-dihydropyrazol-3-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 162603971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).