1-[(3-methylphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid

C20H19F3N4O3 — CID 117076632

IUPAC1-[(3-methylphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid
SMILESCc1cccc(CNC(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H18N4O.C2HF3O2/c1-13-3-2-4-14(9-13)10-19-18(23)22-17-7-5-15(6-8-17)16-11-20-21-12-16;3-2(4,5)1(6)7/h2-9,11-12H,10H2,1H3,(H,20,21)(H2,19,22,23);(H,6,7)
InChIKeyKIMXWJARNDNVGS-UHFFFAOYSA-N
MW420.39 g/mol
LogP4.34
Rot. Bonds4

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

1-[(3-methylphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 117076632) has the molecular formula C20H19F3N4O3 and a molecular weight of 420.39 g/mol. Its IUPAC name is 1-[(3-methylphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(3-methylphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid
PubChem CID117076632
Molecular FormulaC20H19F3N4O3
Molecular Weight420.39 g/mol
Exact Mass420.14
IUPAC Name1-[(3-methylphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid
SMILESCc1cccc(CNC(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H18N4O.C2HF3O2/c1-13-3-2-4-14(9-13)10-19-18(23)22-17-7-5-15(6-8-17)16-11-20-21-12-16;3-2(4,5)1(6)7/h2-9,11-12H,10H2,1H3,(H,20,21)(H2,19,22,23);(H,6,7)
InChIKeyKIMXWJARNDNVGS-UHFFFAOYSA-N
XLogP4.34
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 54.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(3-methylphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid (CID 117076632) is 1-[(3-methylphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(3-methylphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(3-methylphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid is Cc1cccc(CNC(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(3-methylphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid?
The InChIKey is KIMXWJARNDNVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O.C2HF3O2/c1-13-3-2-4-14(9-13)10-19-18(23)22-17-7-5-15(6-8-17)16-11-20-21-12-16;3-2(4,5)1(6)7/h2-9,11-12H,10H2,1H3,(H,20,21)(H2,19,22,23);(H,6,7).
What are the key properties of 1-[(3-methylphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid?
1-[(3-methylphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 420.39 g/mol, XLogP of 4.34, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117076632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).