3-(difluoromethyl)benzenethiol;2-methanimidoyl-N-[(5-methylpyrrolidin-3-yl)methyl]-4-(1H-pyrazol-4-yl)aniline

C23H27F2N5S — CID 145005537

IUPAC3-(difluoromethyl)benzenethiol;2-methanimidoyl-N-[(5-methylpyrrolidin-3-yl)methyl]-4-(1H-pyrazol-4-yl)aniline
SMILESFC(F)c1cccc(S)c1.[H]/N=C/c1cc(-c2cn[nH]c2)ccc1NCC1CNC(C)C1
InChIInChI=1S/C16H21N5.C7H6F2S/c1-11-4-12(7-18-11)8-19-16-3-2-13(5-14(16)6-17)15-9-20-21-10-15;8-7(9)5-2-1-3-6(10)4-5/h2-3,5-6,9-12,17-19H,4,7-8H2,1H3,(H,20,21);1-4,7,10H/b17-6+;
InChIKeySVNAQBOOFCSMGL-ZDEOBDHWSA-N
MW443.57 g/mol
LogP5.40
Rot. Bonds6

About 3-(difluoromethyl)benzenethiol;2-methanimidoyl-N-[(5-methylpyrrolidin-3-yl)methyl]-4-(1H-pyrazol-4-yl)aniline

3-(difluoromethyl)benzenethiol;2-methanimidoyl-N-[(5-methylpyrrolidin-3-yl)methyl]-4-(1H-pyrazol-4-yl)aniline (PubChem CID 145005537) has the molecular formula C23H27F2N5S and a molecular weight of 443.57 g/mol. Its IUPAC name is 3-(difluoromethyl)benzenethiol;2-methanimidoyl-N-[(5-methylpyrrolidin-3-yl)methyl]-4-(1H-pyrazol-4-yl)aniline.

Molecular Properties

Compound Name3-(difluoromethyl)benzenethiol;2-methanimidoyl-N-[(5-methylpyrrolidin-3-yl)methyl]-4-(1H-pyrazol-4-yl)aniline
PubChem CID145005537
Molecular FormulaC23H27F2N5S
Molecular Weight443.57 g/mol
Exact Mass443.20
IUPAC Name3-(difluoromethyl)benzenethiol;2-methanimidoyl-N-[(5-methylpyrrolidin-3-yl)methyl]-4-(1H-pyrazol-4-yl)aniline
SMILESFC(F)c1cccc(S)c1.[H]/N=C/c1cc(-c2cn[nH]c2)ccc1NCC1CNC(C)C1
InChIInChI=1S/C16H21N5.C7H6F2S/c1-11-4-12(7-18-11)8-19-16-3-2-13(5-14(16)6-17)15-9-20-21-10-15;8-7(9)5-2-1-3-6(10)4-5/h2-3,5-6,9-12,17-19H,4,7-8H2,1H3,(H,20,21);1-4,7,10H/b17-6+;
InChIKeySVNAQBOOFCSMGL-ZDEOBDHWSA-N
XLogP5.40
TPSA76.59 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.57
LogP ≤ 55.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)benzenethiol;2-methanimidoyl-N-[(5-methylpyrrolidin-3-yl)methyl]-4-(1H-pyrazol-4-yl)aniline?
The IUPAC name of 3-(difluoromethyl)benzenethiol;2-methanimidoyl-N-[(5-methylpyrrolidin-3-yl)methyl]-4-(1H-pyrazol-4-yl)aniline (CID 145005537) is 3-(difluoromethyl)benzenethiol;2-methanimidoyl-N-[(5-methylpyrrolidin-3-yl)methyl]-4-(1H-pyrazol-4-yl)aniline.
What is the SMILES notation for 3-(difluoromethyl)benzenethiol;2-methanimidoyl-N-[(5-methylpyrrolidin-3-yl)methyl]-4-(1H-pyrazol-4-yl)aniline?
The canonical SMILES for 3-(difluoromethyl)benzenethiol;2-methanimidoyl-N-[(5-methylpyrrolidin-3-yl)methyl]-4-(1H-pyrazol-4-yl)aniline is FC(F)c1cccc(S)c1.[H]/N=C/c1cc(-c2cn[nH]c2)ccc1NCC1CNC(C)C1.
What is the InChIKey of 3-(difluoromethyl)benzenethiol;2-methanimidoyl-N-[(5-methylpyrrolidin-3-yl)methyl]-4-(1H-pyrazol-4-yl)aniline?
The InChIKey is SVNAQBOOFCSMGL-ZDEOBDHWSA-N. The full InChI is InChI=1S/C16H21N5.C7H6F2S/c1-11-4-12(7-18-11)8-19-16-3-2-13(5-14(16)6-17)15-9-20-21-10-15;8-7(9)5-2-1-3-6(10)4-5/h2-3,5-6,9-12,17-19H,4,7-8H2,1H3,(H,20,21);1-4,7,10H/b17-6+;.
What are the key properties of 3-(difluoromethyl)benzenethiol;2-methanimidoyl-N-[(5-methylpyrrolidin-3-yl)methyl]-4-(1H-pyrazol-4-yl)aniline?
3-(difluoromethyl)benzenethiol;2-methanimidoyl-N-[(5-methylpyrrolidin-3-yl)methyl]-4-(1H-pyrazol-4-yl)aniline has a molecular weight of 443.57 g/mol, XLogP of 5.40, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)benzenethiol;2-methanimidoyl-N-[(5-methylpyrrolidin-3-yl)methyl]-4-(1H-pyrazol-4-yl)aniline is sourced from PubChem (CID 145005537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).