1-[2-(4-aminophenyl)ethyl]-3-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]urea

C19H17ClF3N5O — CID 21105002

IUPAC1-[2-(4-aminophenyl)ethyl]-3-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]urea
SMILESNc1ccc(CCNC(=O)Nc2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)cc1
InChIInChI=1S/C19H17ClF3N5O/c20-13-3-7-15(8-4-13)28-17(19(21,22)23)16(11-26-28)27-18(29)25-10-9-12-1-5-14(24)6-2-12/h1-8,11H,9-10,24H2,(H2,25,27,29)
InChIKeyNRVARGSFRDUKHF-UHFFFAOYSA-N
MW423.83 g/mol
LogP4.49
Rot. Bonds5

About 1-[2-(4-aminophenyl)ethyl]-3-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]urea

1-[2-(4-aminophenyl)ethyl]-3-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]urea (PubChem CID 21105002) has the molecular formula C19H17ClF3N5O and a molecular weight of 423.83 g/mol. Its IUPAC name is 1-[2-(4-aminophenyl)ethyl]-3-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]urea.

Molecular Properties

Compound Name1-[2-(4-aminophenyl)ethyl]-3-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]urea
PubChem CID21105002
Molecular FormulaC19H17ClF3N5O
Molecular Weight423.83 g/mol
Exact Mass423.11
IUPAC Name1-[2-(4-aminophenyl)ethyl]-3-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]urea
SMILESNc1ccc(CCNC(=O)Nc2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)cc1
InChIInChI=1S/C19H17ClF3N5O/c20-13-3-7-15(8-4-13)28-17(19(21,22)23)16(11-26-28)27-18(29)25-10-9-12-1-5-14(24)6-2-12/h1-8,11H,9-10,24H2,(H2,25,27,29)
InChIKeyNRVARGSFRDUKHF-UHFFFAOYSA-N
XLogP4.49
TPSA84.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.83
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 31810667
1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(3,4-dichlorophenyl)urea
CID 21104983
1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(oxolan-2-ylmethyl)urea
CID 21104998
1-(3-chlorophenyl)-3-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]urea
CID 21105015
N-(2-aminoethyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 122135515
N-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-4-methylpiperazine-1-carboxamide
CID 91507780
N-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-fluorobenzamide
CID 21105216
1-(4-chlorophenyl)-N-[2-(3-hydroxyphenyl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 91583772
1-(4-chlorophenyl)-3-[2-(4-chlorophenyl)ethyl]urea
CID 2805176
N-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 158162896
4-(chloromethyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole
CID 66438359
1-(4-chlorophenyl)-N-[[4-(ethoxymethyl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46597950

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-aminophenyl)ethyl]-3-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]urea?
The IUPAC name of 1-[2-(4-aminophenyl)ethyl]-3-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]urea (CID 21105002) is 1-[2-(4-aminophenyl)ethyl]-3-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]urea.
What is the SMILES notation for 1-[2-(4-aminophenyl)ethyl]-3-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]urea?
The canonical SMILES for 1-[2-(4-aminophenyl)ethyl]-3-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]urea is Nc1ccc(CCNC(=O)Nc2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)cc1.
What is the InChIKey of 1-[2-(4-aminophenyl)ethyl]-3-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]urea?
The InChIKey is NRVARGSFRDUKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N5O/c20-13-3-7-15(8-4-13)28-17(19(21,22)23)16(11-26-28)27-18(29)25-10-9-12-1-5-14(24)6-2-12/h1-8,11H,9-10,24H2,(H2,25,27,29).
What are the key properties of 1-[2-(4-aminophenyl)ethyl]-3-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]urea?
1-[2-(4-aminophenyl)ethyl]-3-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]urea has a molecular weight of 423.83 g/mol, XLogP of 4.49, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-aminophenyl)ethyl]-3-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]urea is sourced from PubChem (CID 21105002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).