4-[5-(4-chlorophenyl)-3-(difluoromethyl)pyrazol-1-yl]aniline;formaldehyde

C18H16ClF2N3O2 — CID 143049758

IUPAC4-[5-(4-chlorophenyl)-3-(difluoromethyl)pyrazol-1-yl]aniline;formaldehyde
SMILESC=O.C=O.Nc1ccc(-n2nc(C(F)F)cc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H12ClF2N3.2CH2O/c17-11-3-1-10(2-4-11)15-9-14(16(18)19)21-22(15)13-7-5-12(20)6-8-13;2*1-2/h1-9,16H,20H2;2*1H2
InChIKeyWQAOQUNKYDHCPT-UHFFFAOYSA-N
MW379.79 g/mol
LogP4.34
Rot. Bonds3

About 4-[5-(4-chlorophenyl)-3-(difluoromethyl)pyrazol-1-yl]aniline;formaldehyde

4-[5-(4-chlorophenyl)-3-(difluoromethyl)pyrazol-1-yl]aniline;formaldehyde (PubChem CID 143049758) has the molecular formula C18H16ClF2N3O2 and a molecular weight of 379.79 g/mol. Its IUPAC name is 4-[5-(4-chlorophenyl)-3-(difluoromethyl)pyrazol-1-yl]aniline;formaldehyde.

Molecular Properties

Compound Name4-[5-(4-chlorophenyl)-3-(difluoromethyl)pyrazol-1-yl]aniline;formaldehyde
PubChem CID143049758
Molecular FormulaC18H16ClF2N3O2
Molecular Weight379.79 g/mol
Exact Mass379.09
IUPAC Name4-[5-(4-chlorophenyl)-3-(difluoromethyl)pyrazol-1-yl]aniline;formaldehyde
SMILESC=O.C=O.Nc1ccc(-n2nc(C(F)F)cc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H12ClF2N3.2CH2O/c17-11-3-1-10(2-4-11)15-9-14(16(18)19)21-22(15)13-7-5-12(20)6-8-13;2*1-2/h1-9,16H,20H2;2*1H2
InChIKeyWQAOQUNKYDHCPT-UHFFFAOYSA-N
XLogP4.34
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.79
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-[5-(4-chlorophenyl)-3-(difluoromethyl)pyrazol-1-yl]aniline
CID 70336206
5-(4-chlorophenyl)-3-(difluoromethyl)-1-(4-methylphenyl)pyrazole
CID 143036335
3-(difluoromethyl)-1-(4-fluoro-3-methylphenyl)-5-(4-methylsulfonylphenyl)pyrazole
CID 18355439
4-[3-(difluoromethyl)-1-(4-sulfamoylphenyl)pyrazol-5-yl]benzoic acid
CID 10668272
4-[1-(3,4-dichlorophenyl)-3-(difluoromethyl)pyrazol-5-yl]-2,6-difluorobenzenesulfonamide
CID 22746209
4-[3-(difluoromethyl)-1-(4-fluorophenyl)pyrazol-5-yl]-2,6-difluorobenzenesulfonamide
CID 22745685
4-[3-(difluoromethyl)-1-(3,4-difluorophenyl)pyrazol-5-yl]-2,6-difluorobenzenesulfonamide
CID 22745434
4-[1-(4-aminophenyl)-3-phenylpyrazol-5-yl]aniline
CID 71342425
[4-[3-(difluoromethyl)-1-(4-hydroxyphenyl)pyrazol-5-yl]phenyl]methanesulfinate
CID 174283623
1,5-bis(4-chlorophenyl)pyrazole-3-carboxylic acid
CID 1477238
2-chloro-4-[1-(4-chlorophenyl)-3-propan-2-ylpyrazol-5-yl]phenol
CID 137065942
3-(difluoromethyl)-5-(3,5-difluoro-4-methylsulfonylphenyl)-1-(3,4-difluorophenyl)pyrazole
CID 10112843

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-chlorophenyl)-3-(difluoromethyl)pyrazol-1-yl]aniline;formaldehyde?
The IUPAC name of 4-[5-(4-chlorophenyl)-3-(difluoromethyl)pyrazol-1-yl]aniline;formaldehyde (CID 143049758) is 4-[5-(4-chlorophenyl)-3-(difluoromethyl)pyrazol-1-yl]aniline;formaldehyde.
What is the SMILES notation for 4-[5-(4-chlorophenyl)-3-(difluoromethyl)pyrazol-1-yl]aniline;formaldehyde?
The canonical SMILES for 4-[5-(4-chlorophenyl)-3-(difluoromethyl)pyrazol-1-yl]aniline;formaldehyde is C=O.C=O.Nc1ccc(-n2nc(C(F)F)cc2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[5-(4-chlorophenyl)-3-(difluoromethyl)pyrazol-1-yl]aniline;formaldehyde?
The InChIKey is WQAOQUNKYDHCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF2N3.2CH2O/c17-11-3-1-10(2-4-11)15-9-14(16(18)19)21-22(15)13-7-5-12(20)6-8-13;2*1-2/h1-9,16H,20H2;2*1H2.
What are the key properties of 4-[5-(4-chlorophenyl)-3-(difluoromethyl)pyrazol-1-yl]aniline;formaldehyde?
4-[5-(4-chlorophenyl)-3-(difluoromethyl)pyrazol-1-yl]aniline;formaldehyde has a molecular weight of 379.79 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-chlorophenyl)-3-(difluoromethyl)pyrazol-1-yl]aniline;formaldehyde is sourced from PubChem (CID 143049758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).