4-[(3,5-difluorophenyl)methoxy]-2-[1-(1,1-dioxothian-4-yl)pyrazole-4-carboximidoyl]aniline

C22H22F2N4O3S — CID 164565657

IUPAC4-[(3,5-difluorophenyl)methoxy]-2-[1-(1,1-dioxothian-4-yl)pyrazole-4-carboximidoyl]aniline
SMILES[H]/N=C(\c1cnn(C2CCS(=O)(=O)CC2)c1)c1cc(OCc2cc(F)cc(F)c2)ccc1N
InChIInChI=1S/C22H22F2N4O3S/c23-16-7-14(8-17(24)9-16)13-31-19-1-2-21(25)20(10-19)22(26)15-11-27-28(12-15)18-3-5-32(29,30)6-4-18/h1-2,7-12,18,26H,3-6,13,25H2/b26-22+
InChIKeyMHXBBKKVIPBXGJ-XTCLZLMSSA-N
MW460.51 g/mol
LogP3.49
Rot. Bonds6

About 4-[(3,5-difluorophenyl)methoxy]-2-[1-(1,1-dioxothian-4-yl)pyrazole-4-carboximidoyl]aniline

4-[(3,5-difluorophenyl)methoxy]-2-[1-(1,1-dioxothian-4-yl)pyrazole-4-carboximidoyl]aniline (PubChem CID 164565657) has the molecular formula C22H22F2N4O3S and a molecular weight of 460.51 g/mol. Its IUPAC name is 4-[(3,5-difluorophenyl)methoxy]-2-[1-(1,1-dioxothian-4-yl)pyrazole-4-carboximidoyl]aniline.

Molecular Properties

Compound Name4-[(3,5-difluorophenyl)methoxy]-2-[1-(1,1-dioxothian-4-yl)pyrazole-4-carboximidoyl]aniline
PubChem CID164565657
Molecular FormulaC22H22F2N4O3S
Molecular Weight460.51 g/mol
Exact Mass460.14
IUPAC Name4-[(3,5-difluorophenyl)methoxy]-2-[1-(1,1-dioxothian-4-yl)pyrazole-4-carboximidoyl]aniline
SMILES[H]/N=C(\c1cnn(C2CCS(=O)(=O)CC2)c1)c1cc(OCc2cc(F)cc(F)c2)ccc1N
InChIInChI=1S/C22H22F2N4O3S/c23-16-7-14(8-17(24)9-16)13-31-19-1-2-21(25)20(10-19)22(26)15-11-27-28(12-15)18-3-5-32(29,30)6-4-18/h1-2,7-12,18,26H,3-6,13,25H2/b26-22+
InChIKeyMHXBBKKVIPBXGJ-XTCLZLMSSA-N
XLogP3.49
TPSA111.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(azetidin-3-yl)pyrazole-4-carboximidoyl]-4-[(3,5-dichloro-4-pyridinyl)methoxy]aniline
CID 164565610
2-[1-(1-cyclobutylpiperidin-4-yl)pyrazole-4-carboximidoyl]-4-[(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]aniline
CID 164566011
4-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-2-[1-(1-methylpiperidin-4-yl)pyrazole-4-carboximidoyl]aniline
CID 167155955
4-[(S)-amino-(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]-2-(1-piperidin-4-ylpyrazole-4-carboximidoyl)aniline
CID 164566138
1-cyclopentyl-4-[(3-fluorophenyl)methoxy]pyrazole
CID 117234033
N-[2-(methylamino)-5-phenylmethoxybenzenecarboximidoyl]-1-piperidin-4-ylpyrazole-4-carboxamide
CID 173481026
1-cyclohexyl-4-[(3-fluorophenyl)methoxy]pyrazole
CID 117234039
2-(4-fluorobenzenecarboximidoyl)-4-[3-(pyrrolidin-1-ylmethyl)-2,3-dihydro-1H-1,2,4-triazol-5-yl]aniline
CID 142112733
[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]-(2-hydroxy-5-methoxyphenyl)methanone
CID 94812859
4-cyclopropyloxy-2-[2-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]pyridine-4-carboximidoyl]aniline
CID 123668060
5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-N-methylpyridin-2-amine;cyclopropanecarbaldehyde
CID 166462417
4-ethoxy-2-[2-(3-methoxyazetidin-1-yl)pyridine-4-carboximidoyl]aniline
CID 144697647

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-difluorophenyl)methoxy]-2-[1-(1,1-dioxothian-4-yl)pyrazole-4-carboximidoyl]aniline?
The IUPAC name of 4-[(3,5-difluorophenyl)methoxy]-2-[1-(1,1-dioxothian-4-yl)pyrazole-4-carboximidoyl]aniline (CID 164565657) is 4-[(3,5-difluorophenyl)methoxy]-2-[1-(1,1-dioxothian-4-yl)pyrazole-4-carboximidoyl]aniline.
What is the SMILES notation for 4-[(3,5-difluorophenyl)methoxy]-2-[1-(1,1-dioxothian-4-yl)pyrazole-4-carboximidoyl]aniline?
The canonical SMILES for 4-[(3,5-difluorophenyl)methoxy]-2-[1-(1,1-dioxothian-4-yl)pyrazole-4-carboximidoyl]aniline is [H]/N=C(\c1cnn(C2CCS(=O)(=O)CC2)c1)c1cc(OCc2cc(F)cc(F)c2)ccc1N.
What is the InChIKey of 4-[(3,5-difluorophenyl)methoxy]-2-[1-(1,1-dioxothian-4-yl)pyrazole-4-carboximidoyl]aniline?
The InChIKey is MHXBBKKVIPBXGJ-XTCLZLMSSA-N. The full InChI is InChI=1S/C22H22F2N4O3S/c23-16-7-14(8-17(24)9-16)13-31-19-1-2-21(25)20(10-19)22(26)15-11-27-28(12-15)18-3-5-32(29,30)6-4-18/h1-2,7-12,18,26H,3-6,13,25H2/b26-22+.
What are the key properties of 4-[(3,5-difluorophenyl)methoxy]-2-[1-(1,1-dioxothian-4-yl)pyrazole-4-carboximidoyl]aniline?
4-[(3,5-difluorophenyl)methoxy]-2-[1-(1,1-dioxothian-4-yl)pyrazole-4-carboximidoyl]aniline has a molecular weight of 460.51 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-difluorophenyl)methoxy]-2-[1-(1,1-dioxothian-4-yl)pyrazole-4-carboximidoyl]aniline is sourced from PubChem (CID 164565657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).