4-[[[3-(4-fluoro-N-sulfinoanilino)-4-methylbenzoyl]amino]methyl]-1-methylpyrazole

C19H19FN4O3S — CID 175036166

IUPAC4-[[[3-(4-fluoro-N-sulfinoanilino)-4-methylbenzoyl]amino]methyl]-1-methylpyrazole
SMILESCc1ccc(C(=O)NCc2cnn(C)c2)cc1N(c1ccc(F)cc1)S(=O)O
InChIInChI=1S/C19H19FN4O3S/c1-13-3-4-15(19(25)21-10-14-11-22-23(2)12-14)9-18(13)24(28(26)27)17-7-5-16(20)6-8-17/h3-9,11-12H,10H2,1-2H3,(H,21,25)(H,26,27)
InChIKeyCWZYGJIDDHHXLL-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.07
Rot. Bonds6

About 4-[[[3-(4-fluoro-N-sulfinoanilino)-4-methylbenzoyl]amino]methyl]-1-methylpyrazole

4-[[[3-(4-fluoro-N-sulfinoanilino)-4-methylbenzoyl]amino]methyl]-1-methylpyrazole (PubChem CID 175036166) has the molecular formula C19H19FN4O3S and a molecular weight of 402.45 g/mol. Its IUPAC name is 4-[[[3-(4-fluoro-N-sulfinoanilino)-4-methylbenzoyl]amino]methyl]-1-methylpyrazole.

Molecular Properties

Compound Name4-[[[3-(4-fluoro-N-sulfinoanilino)-4-methylbenzoyl]amino]methyl]-1-methylpyrazole
PubChem CID175036166
Molecular FormulaC19H19FN4O3S
Molecular Weight402.45 g/mol
Exact Mass402.12
IUPAC Name4-[[[3-(4-fluoro-N-sulfinoanilino)-4-methylbenzoyl]amino]methyl]-1-methylpyrazole
SMILESCc1ccc(C(=O)NCc2cnn(C)c2)cc1N(c1ccc(F)cc1)S(=O)O
InChIInChI=1S/C19H19FN4O3S/c1-13-3-4-15(19(25)21-10-14-11-22-23(2)12-14)9-18(13)24(28(26)27)17-7-5-16(20)6-8-17/h3-9,11-12H,10H2,1-2H3,(H,21,25)(H,26,27)
InChIKeyCWZYGJIDDHHXLL-UHFFFAOYSA-N
XLogP3.07
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[[3-(4-cyano-N-sulfinoanilino)-4-methylbenzoyl]amino]methyl]-1-methylpyrazole
CID 175036213
4-[[[3-[2,3-dihydro-1H-inden-5-yl(sulfino)amino]-4-methylbenzoyl]amino]methyl]-1-methylpyrazole
CID 175034510
4-[[[3-(4-cyano-N-sulfinatoanilino)-4-methylbenzoyl]amino]methyl]-1-methylpyrazole
CID 175036212
4-[[[4-fluoro-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]methyl]-1-methylpyrazole
CID 175038970
1-methyl-4-[2-[[4-methyl-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]ethyl]pyrazole
CID 175034715
4-(dimethylamino)-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 47375355
4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-3-sulfanylbenzamide
CID 107027465
3-(dimethylamino)-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 47375354
1,3-dimethyl-4-[[[4-methyl-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]methyl]pyrazole
CID 175039726
1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-4-carboxamide
CID 19474553
3-hydroxy-4-iodo-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 113434699
3-[[[4-methyl-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]methyl]pyridine
CID 175218398

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-(4-fluoro-N-sulfinoanilino)-4-methylbenzoyl]amino]methyl]-1-methylpyrazole?
The IUPAC name of 4-[[[3-(4-fluoro-N-sulfinoanilino)-4-methylbenzoyl]amino]methyl]-1-methylpyrazole (CID 175036166) is 4-[[[3-(4-fluoro-N-sulfinoanilino)-4-methylbenzoyl]amino]methyl]-1-methylpyrazole.
What is the SMILES notation for 4-[[[3-(4-fluoro-N-sulfinoanilino)-4-methylbenzoyl]amino]methyl]-1-methylpyrazole?
The canonical SMILES for 4-[[[3-(4-fluoro-N-sulfinoanilino)-4-methylbenzoyl]amino]methyl]-1-methylpyrazole is Cc1ccc(C(=O)NCc2cnn(C)c2)cc1N(c1ccc(F)cc1)S(=O)O.
What is the InChIKey of 4-[[[3-(4-fluoro-N-sulfinoanilino)-4-methylbenzoyl]amino]methyl]-1-methylpyrazole?
The InChIKey is CWZYGJIDDHHXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O3S/c1-13-3-4-15(19(25)21-10-14-11-22-23(2)12-14)9-18(13)24(28(26)27)17-7-5-16(20)6-8-17/h3-9,11-12H,10H2,1-2H3,(H,21,25)(H,26,27).
What are the key properties of 4-[[[3-(4-fluoro-N-sulfinoanilino)-4-methylbenzoyl]amino]methyl]-1-methylpyrazole?
4-[[[3-(4-fluoro-N-sulfinoanilino)-4-methylbenzoyl]amino]methyl]-1-methylpyrazole has a molecular weight of 402.45 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-(4-fluoro-N-sulfinoanilino)-4-methylbenzoyl]amino]methyl]-1-methylpyrazole is sourced from PubChem (CID 175036166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).