1,3-diamino-1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]-3-(trifluoromethyl)phenyl]urea

C18H16ClF3N6O2 — CID 155217999

IUPAC1,3-diamino-1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]-3-(trifluoromethyl)phenyl]urea
SMILESNNC(=O)N(N)c1cccc(C(F)(F)F)c1COc1ccn(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C18H16ClF3N6O2/c19-11-4-6-12(7-5-11)27-9-8-16(26-27)30-10-13-14(18(20,21)22)2-1-3-15(13)28(24)17(29)25-23/h1-9H,10,23-24H2,(H,25,29)
InChIKeyIMWHGCSLEPDNIG-UHFFFAOYSA-N
MW440.81 g/mol
LogP3.39
Rot. Bonds5

About 1,3-diamino-1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]-3-(trifluoromethyl)phenyl]urea

1,3-diamino-1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]-3-(trifluoromethyl)phenyl]urea (PubChem CID 155217999) has the molecular formula C18H16ClF3N6O2 and a molecular weight of 440.81 g/mol. Its IUPAC name is 1,3-diamino-1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1,3-diamino-1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]-3-(trifluoromethyl)phenyl]urea
PubChem CID155217999
Molecular FormulaC18H16ClF3N6O2
Molecular Weight440.81 g/mol
Exact Mass440.10
IUPAC Name1,3-diamino-1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]-3-(trifluoromethyl)phenyl]urea
SMILESNNC(=O)N(N)c1cccc(C(F)(F)F)c1COc1ccn(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C18H16ClF3N6O2/c19-11-4-6-12(7-5-11)27-9-8-16(26-27)30-10-13-14(18(20,21)22)2-1-3-15(13)28(24)17(29)25-23/h1-9H,10,23-24H2,(H,25,29)
InChIKeyIMWHGCSLEPDNIG-UHFFFAOYSA-N
XLogP3.39
TPSA111.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.81
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1,3-diamino-1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]-3-(trifluoromethyl)phenyl]urea (CID 155217999) is 1,3-diamino-1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1,3-diamino-1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1,3-diamino-1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]-3-(trifluoromethyl)phenyl]urea is NNC(=O)N(N)c1cccc(C(F)(F)F)c1COc1ccn(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 1,3-diamino-1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]-3-(trifluoromethyl)phenyl]urea?
The InChIKey is IMWHGCSLEPDNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N6O2/c19-11-4-6-12(7-5-11)27-9-8-16(26-27)30-10-13-14(18(20,21)22)2-1-3-15(13)28(24)17(29)25-23/h1-9H,10,23-24H2,(H,25,29).
What are the key properties of 1,3-diamino-1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]-3-(trifluoromethyl)phenyl]urea?
1,3-diamino-1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]-3-(trifluoromethyl)phenyl]urea has a molecular weight of 440.81 g/mol, XLogP of 3.39, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 155217999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).