1-(2-chlorophenyl)-5-[(4-methylphenyl)methoxy]-3-(trifluoromethyl)pyrazole;formaldehyde;formamide;N-methylmethanamine

C22H26ClF3N4O3 — CID 143695074

IUPAC1-(2-chlorophenyl)-5-[(4-methylphenyl)methoxy]-3-(trifluoromethyl)pyrazole;formaldehyde;formamide;N-methylmethanamine
SMILESC=O.CNC.Cc1ccc(COc2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1.NC=O
InChIInChI=1S/C18H14ClF3N2O.C2H7N.CH3NO.CH2O/c1-12-6-8-13(9-7-12)11-25-17-10-16(18(20,21)22)23-24(17)15-5-3-2-4-14(15)19;1-3-2;2-1-3;1-2/h2-10H,11H2,1H3;3H,1-2H3;1H,(H2,2,3);1H2
InChIKeyWQUFUCQTCBCGTE-UHFFFAOYSA-N
MW486.92 g/mol
LogP4.18
Rot. Bonds4

About 1-(2-chlorophenyl)-5-[(4-methylphenyl)methoxy]-3-(trifluoromethyl)pyrazole;formaldehyde;formamide;N-methylmethanamine

1-(2-chlorophenyl)-5-[(4-methylphenyl)methoxy]-3-(trifluoromethyl)pyrazole;formaldehyde;formamide;N-methylmethanamine (PubChem CID 143695074) has the molecular formula C22H26ClF3N4O3 and a molecular weight of 486.92 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-5-[(4-methylphenyl)methoxy]-3-(trifluoromethyl)pyrazole;formaldehyde;formamide;N-methylmethanamine.

Molecular Properties

Compound Name1-(2-chlorophenyl)-5-[(4-methylphenyl)methoxy]-3-(trifluoromethyl)pyrazole;formaldehyde;formamide;N-methylmethanamine
PubChem CID143695074
Molecular FormulaC22H26ClF3N4O3
Molecular Weight486.92 g/mol
Exact Mass486.16
IUPAC Name1-(2-chlorophenyl)-5-[(4-methylphenyl)methoxy]-3-(trifluoromethyl)pyrazole;formaldehyde;formamide;N-methylmethanamine
SMILESC=O.CNC.Cc1ccc(COc2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1.NC=O
InChIInChI=1S/C18H14ClF3N2O.C2H7N.CH3NO.CH2O/c1-12-6-8-13(9-7-12)11-25-17-10-16(18(20,21)22)23-24(17)15-5-3-2-4-14(15)19;1-3-2;2-1-3;1-2/h2-10H,11H2,1H3;3H,1-2H3;1H,(H2,2,3);1H2
InChIKeyWQUFUCQTCBCGTE-UHFFFAOYSA-N
XLogP4.18
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.92
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-5-[(4-methylphenyl)methoxy]-3-(trifluoromethyl)pyrazole;formaldehyde;formamide;N-methylmethanamine?
The IUPAC name of 1-(2-chlorophenyl)-5-[(4-methylphenyl)methoxy]-3-(trifluoromethyl)pyrazole;formaldehyde;formamide;N-methylmethanamine (CID 143695074) is 1-(2-chlorophenyl)-5-[(4-methylphenyl)methoxy]-3-(trifluoromethyl)pyrazole;formaldehyde;formamide;N-methylmethanamine.
What is the SMILES notation for 1-(2-chlorophenyl)-5-[(4-methylphenyl)methoxy]-3-(trifluoromethyl)pyrazole;formaldehyde;formamide;N-methylmethanamine?
The canonical SMILES for 1-(2-chlorophenyl)-5-[(4-methylphenyl)methoxy]-3-(trifluoromethyl)pyrazole;formaldehyde;formamide;N-methylmethanamine is C=O.CNC.Cc1ccc(COc2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1.NC=O.
What is the InChIKey of 1-(2-chlorophenyl)-5-[(4-methylphenyl)methoxy]-3-(trifluoromethyl)pyrazole;formaldehyde;formamide;N-methylmethanamine?
The InChIKey is WQUFUCQTCBCGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N2O.C2H7N.CH3NO.CH2O/c1-12-6-8-13(9-7-12)11-25-17-10-16(18(20,21)22)23-24(17)15-5-3-2-4-14(15)19;1-3-2;2-1-3;1-2/h2-10H,11H2,1H3;3H,1-2H3;1H,(H2,2,3);1H2.
What are the key properties of 1-(2-chlorophenyl)-5-[(4-methylphenyl)methoxy]-3-(trifluoromethyl)pyrazole;formaldehyde;formamide;N-methylmethanamine?
1-(2-chlorophenyl)-5-[(4-methylphenyl)methoxy]-3-(trifluoromethyl)pyrazole;formaldehyde;formamide;N-methylmethanamine has a molecular weight of 486.92 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-5-[(4-methylphenyl)methoxy]-3-(trifluoromethyl)pyrazole;formaldehyde;formamide;N-methylmethanamine is sourced from PubChem (CID 143695074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).