4-chloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-[ethyl(methylidene)-λ4-sulfanyl]-3-methylaniline

C20H21ClF2N4S — CID 145238582

IUPAC4-chloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-[ethyl(methylidene)-λ4-sulfanyl]-3-methylaniline
SMILESC=S(CC)N(Cc1ccc(C2=NN=C(C(F)F)C2)cn1)c1ccc(Cl)c(C)c1
InChIInChI=1S/C20H21ClF2N4S/c1-4-28(3)27(16-7-8-17(21)13(2)9-16)12-15-6-5-14(11-24-15)18-10-19(20(22)23)26-25-18/h5-9,11,20H,3-4,10,12H2,1-2H3
InChIKeyBZRNZLVAXSZFCA-UHFFFAOYSA-N
MW422.93 g/mol
LogP5.50
Rot. Bonds7

About 4-chloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-[ethyl(methylidene)-λ4-sulfanyl]-3-methylaniline

4-chloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-[ethyl(methylidene)-λ4-sulfanyl]-3-methylaniline (PubChem CID 145238582) has the molecular formula C20H21ClF2N4S and a molecular weight of 422.93 g/mol. Its IUPAC name is 4-chloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-[ethyl(methylidene)-λ4-sulfanyl]-3-methylaniline.

Molecular Properties

Compound Name4-chloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-[ethyl(methylidene)-λ4-sulfanyl]-3-methylaniline
PubChem CID145238582
Molecular FormulaC20H21ClF2N4S
Molecular Weight422.93 g/mol
Exact Mass422.11
IUPAC Name4-chloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-[ethyl(methylidene)-λ4-sulfanyl]-3-methylaniline
SMILESC=S(CC)N(Cc1ccc(C2=NN=C(C(F)F)C2)cn1)c1ccc(Cl)c(C)c1
InChIInChI=1S/C20H21ClF2N4S/c1-4-28(3)27(16-7-8-17(21)13(2)9-16)12-15-6-5-14(11-24-15)18-10-19(20(22)23)26-25-18/h5-9,11,20H,3-4,10,12H2,1-2H3
InChIKeyBZRNZLVAXSZFCA-UHFFFAOYSA-N
XLogP5.50
TPSA40.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.93
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-[ethyl(methylidene)-λ4-sulfanyl]-3-methylaniline?
The IUPAC name of 4-chloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-[ethyl(methylidene)-λ4-sulfanyl]-3-methylaniline (CID 145238582) is 4-chloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-[ethyl(methylidene)-λ4-sulfanyl]-3-methylaniline.
What is the SMILES notation for 4-chloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-[ethyl(methylidene)-λ4-sulfanyl]-3-methylaniline?
The canonical SMILES for 4-chloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-[ethyl(methylidene)-λ4-sulfanyl]-3-methylaniline is C=S(CC)N(Cc1ccc(C2=NN=C(C(F)F)C2)cn1)c1ccc(Cl)c(C)c1.
What is the InChIKey of 4-chloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-[ethyl(methylidene)-λ4-sulfanyl]-3-methylaniline?
The InChIKey is BZRNZLVAXSZFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF2N4S/c1-4-28(3)27(16-7-8-17(21)13(2)9-16)12-15-6-5-14(11-24-15)18-10-19(20(22)23)26-25-18/h5-9,11,20H,3-4,10,12H2,1-2H3.
What are the key properties of 4-chloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-[ethyl(methylidene)-λ4-sulfanyl]-3-methylaniline?
4-chloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-[ethyl(methylidene)-λ4-sulfanyl]-3-methylaniline has a molecular weight of 422.93 g/mol, XLogP of 5.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-[ethyl(methylidene)-λ4-sulfanyl]-3-methylaniline is sourced from PubChem (CID 145238582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).