1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)-3,5-bis(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid

C22H17F9N4O4 — CID 117077930

IUPAC1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)-3,5-bis(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(CNC(=O)Nc2cc(C(F)(F)F)c(-c3cn[nH]c3)c(C(F)(F)F)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H16F6N4O2.C2HF3O2/c1-32-14-4-2-3-11(5-14)8-27-18(31)30-13-6-15(19(21,22)23)17(12-9-28-29-10-12)16(7-13)20(24,25)26;3-2(4,5)1(6)7/h2-7,9-10H,8H2,1H3,(H,28,29)(H2,27,30,31);(H,6,7)
InChIKeyRIELPTFCEKZRHR-UHFFFAOYSA-N
MW572.38 g/mol
LogP6.08
Rot. Bonds5

About 1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)-3,5-bis(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid

1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)-3,5-bis(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 117077930) has the molecular formula C22H17F9N4O4 and a molecular weight of 572.38 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)-3,5-bis(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)-3,5-bis(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid
PubChem CID117077930
Molecular FormulaC22H17F9N4O4
Molecular Weight572.38 g/mol
Exact Mass572.11
IUPAC Name1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)-3,5-bis(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(CNC(=O)Nc2cc(C(F)(F)F)c(-c3cn[nH]c3)c(C(F)(F)F)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H16F6N4O2.C2HF3O2/c1-32-14-4-2-3-11(5-14)8-27-18(31)30-13-6-15(19(21,22)23)17(12-9-28-29-10-12)16(7-13)20(24,25)26;3-2(4,5)1(6)7/h2-7,9-10H,8H2,1H3,(H,28,29)(H2,27,30,31);(H,6,7)
InChIKeyRIELPTFCEKZRHR-UHFFFAOYSA-N
XLogP6.08
TPSA116.34 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.38
LogP ≤ 56.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea
CID 45380476
1-[2-[2-(dimethylamino)ethyl-methylamino]-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea
CID 45380655
1-ethyl-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 68517263
1-(2-hydroxyethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 68560854
3-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]-1-methylurea
CID 68562824
1-[2-(dimethylamino)ethyl]-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 68563058
1-(2-aminoethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 68564802
1-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea
CID 68566096
1-cyclopropyl-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 68566291
1-[(3-methoxyphenyl)methyl]-3-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]urea
CID 68566531
1-[(3-methoxyphenyl)methyl]-1-methyl-3-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 68568011
1-[2-(dimethylamino)-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea
CID 70896888

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)-3,5-bis(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)-3,5-bis(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid (CID 117077930) is 1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)-3,5-bis(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)-3,5-bis(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)-3,5-bis(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid is COc1cccc(CNC(=O)Nc2cc(C(F)(F)F)c(-c3cn[nH]c3)c(C(F)(F)F)c2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)-3,5-bis(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid?
The InChIKey is RIELPTFCEKZRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F6N4O2.C2HF3O2/c1-32-14-4-2-3-11(5-14)8-27-18(31)30-13-6-15(19(21,22)23)17(12-9-28-29-10-12)16(7-13)20(24,25)26;3-2(4,5)1(6)7/h2-7,9-10H,8H2,1H3,(H,28,29)(H2,27,30,31);(H,6,7).
What are the key properties of 1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)-3,5-bis(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid?
1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)-3,5-bis(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 572.38 g/mol, XLogP of 6.08, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)-3,5-bis(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117077930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).