4-[[[4-fluoro-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]methyl]-1-methylpyrazole

C19H18FN4O3S- — CID 175038970

IUPAC4-[[[4-fluoro-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]methyl]-1-methylpyrazole
SMILESCc1ccc(N(c2cc(C(=O)NCc3cnn(C)c3)ccc2F)S(=O)[O-])cc1
InChIInChI=1S/C19H19FN4O3S/c1-13-3-6-16(7-4-13)24(28(26)27)18-9-15(5-8-17(18)20)19(25)21-10-14-11-22-23(2)12-14/h3-9,11-12H,10H2,1-2H3,(H,21,25)(H,26,27)/p-1
InChIKeyCBCWUTKURWBBRS-UHFFFAOYSA-M
MW401.44 g/mol
LogP2.73
Rot. Bonds6

About 4-[[[4-fluoro-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]methyl]-1-methylpyrazole

4-[[[4-fluoro-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]methyl]-1-methylpyrazole (PubChem CID 175038970) has the molecular formula C19H18FN4O3S- and a molecular weight of 401.44 g/mol. Its IUPAC name is 4-[[[4-fluoro-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]methyl]-1-methylpyrazole.

Molecular Properties

Compound Name4-[[[4-fluoro-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]methyl]-1-methylpyrazole
PubChem CID175038970
Molecular FormulaC19H18FN4O3S-
Molecular Weight401.44 g/mol
Exact Mass401.11
IUPAC Name4-[[[4-fluoro-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]methyl]-1-methylpyrazole
SMILESCc1ccc(N(c2cc(C(=O)NCc3cnn(C)c3)ccc2F)S(=O)[O-])cc1
InChIInChI=1S/C19H19FN4O3S/c1-13-3-6-16(7-4-13)24(28(26)27)18-9-15(5-8-17(18)20)19(25)21-10-14-11-22-23(2)12-14/h3-9,11-12H,10H2,1-2H3,(H,21,25)(H,26,27)/p-1
InChIKeyCBCWUTKURWBBRS-UHFFFAOYSA-M
XLogP2.73
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-[2-[[4-methyl-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]ethyl]pyrazole
CID 175034715
4-[[[3-(4-cyano-N-sulfinatoanilino)-4-methylbenzoyl]amino]methyl]-1-methylpyrazole
CID 175036212
4-[[[3-(4-fluoro-N-sulfinoanilino)-4-methylbenzoyl]amino]methyl]-1-methylpyrazole
CID 175036166
1,3-dimethyl-4-[[[4-methyl-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]methyl]pyrazole
CID 175039726
4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-3-sulfanylbenzamide
CID 107027465
4-[[[3-(4-cyano-N-sulfinoanilino)-4-methylbenzoyl]amino]methyl]-1-methylpyrazole
CID 175036213
3-[[[4-methyl-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]methyl]pyridine
CID 175218398
4-(dimethylamino)-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 47375355
4-[[[3-[2,3-dihydro-1H-inden-5-yl(sulfino)amino]-4-methylbenzoyl]amino]methyl]-1-methylpyrazole
CID 175034510
1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-4-carboxamide
CID 19474553
3-(dimethylamino)-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 47375354
3-fluoro-5-[(4-methylphenyl)sulfonylamino]-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 154630388

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-fluoro-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]methyl]-1-methylpyrazole?
The IUPAC name of 4-[[[4-fluoro-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]methyl]-1-methylpyrazole (CID 175038970) is 4-[[[4-fluoro-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]methyl]-1-methylpyrazole.
What is the SMILES notation for 4-[[[4-fluoro-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]methyl]-1-methylpyrazole?
The canonical SMILES for 4-[[[4-fluoro-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]methyl]-1-methylpyrazole is Cc1ccc(N(c2cc(C(=O)NCc3cnn(C)c3)ccc2F)S(=O)[O-])cc1.
What is the InChIKey of 4-[[[4-fluoro-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]methyl]-1-methylpyrazole?
The InChIKey is CBCWUTKURWBBRS-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H19FN4O3S/c1-13-3-6-16(7-4-13)24(28(26)27)18-9-15(5-8-17(18)20)19(25)21-10-14-11-22-23(2)12-14/h3-9,11-12H,10H2,1-2H3,(H,21,25)(H,26,27)/p-1.
What are the key properties of 4-[[[4-fluoro-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]methyl]-1-methylpyrazole?
4-[[[4-fluoro-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]methyl]-1-methylpyrazole has a molecular weight of 401.44 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-fluoro-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]methyl]-1-methylpyrazole is sourced from PubChem (CID 175038970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).