1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]urea

C19H17F3N4O2 — CID 68566487

IUPAC1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]urea
SMILESCOc1cccc(CNC(=O)Nc2ccc(-c3cn[nH]c3)cc2C(F)(F)F)c1
InChIInChI=1S/C19H17F3N4O2/c1-28-15-4-2-3-12(7-15)9-23-18(27)26-17-6-5-13(14-10-24-25-11-14)8-16(17)19(20,21)22/h2-8,10-11H,9H2,1H3,(H,24,25)(H2,23,26,27)
InChIKeyDDJAOQOKPQZVBW-UHFFFAOYSA-N
MW390.37 g/mol
LogP4.43
Rot. Bonds5

About 1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]urea

1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]urea (PubChem CID 68566487) has the molecular formula C19H17F3N4O2 and a molecular weight of 390.37 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]urea
PubChem CID68566487
Molecular FormulaC19H17F3N4O2
Molecular Weight390.37 g/mol
Exact Mass390.13
IUPAC Name1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]urea
SMILESCOc1cccc(CNC(=O)Nc2ccc(-c3cn[nH]c3)cc2C(F)(F)F)c1
InChIInChI=1S/C19H17F3N4O2/c1-28-15-4-2-3-12(7-15)9-23-18(27)26-17-6-5-13(14-10-24-25-11-14)8-16(17)19(20,21)22/h2-8,10-11H,9H2,1H3,(H,24,25)(H2,23,26,27)
InChIKeyDDJAOQOKPQZVBW-UHFFFAOYSA-N
XLogP4.43
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(4-hydroxycyclohexyl)oxy-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid
CID 117077211
1-[2-(dimethylamino)ethyl]-3-[(3-methoxyphenyl)methyl]-1-[2-[(3-methoxyphenyl)methylcarbamoylamino]-5-(1H-pyrazol-4-yl)phenyl]urea
CID 68565358
[2-(dimethylamino)-4-(1H-pyrazol-4-yl)phenyl] N-[(3-methoxyphenyl)methyl]carbamate
CID 68561768
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3-methoxyphenyl)methyl]urea
CID 3809649
3-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-1-cyclopropyl-1-[(3-methoxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid
CID 117077981
N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)imidazo[1,2-a]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 117077597
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[2-(3-methoxyphenyl)ethyl]urea
CID 108901052
1-[2-(dimethylamino)ethyl]-3-[(3-methoxyphenyl)methyl]-1-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 71654972
1-[(3-methoxyphenyl)methyl]-3-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-propan-2-ylurea;2,2,2-trifluoroacetic acid
CID 117077804
1-ethyl-1-[(3-methoxyphenyl)methyl]-3-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]urea
CID 68562576
1-[2-(dimethylamino)ethyl]-3-[2-(dimethylamino)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea;tris(2,2,2-trifluoroacetic acid)
CID 117077717
1-benzyl-3-[2-[2-(dimethylamino)ethylamino]-4-(1H-pyrazol-4-yl)phenyl]urea
CID 45380658

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]urea (CID 68566487) is 1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]urea is COc1cccc(CNC(=O)Nc2ccc(-c3cn[nH]c3)cc2C(F)(F)F)c1.
What is the InChIKey of 1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]urea?
The InChIKey is DDJAOQOKPQZVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O2/c1-28-15-4-2-3-12(7-15)9-23-18(27)26-17-6-5-13(14-10-24-25-11-14)8-16(17)19(20,21)22/h2-8,10-11H,9H2,1H3,(H,24,25)(H2,23,26,27).
What are the key properties of 1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]urea?
1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]urea has a molecular weight of 390.37 g/mol, XLogP of 4.43, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 68566487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).