4-[[[3-(4-cyano-N-sulfinatoanilino)-4-methylbenzoyl]amino]methyl]-1-methylpyrazole

C20H18N5O3S- — CID 175036212

IUPAC4-[[[3-(4-cyano-N-sulfinatoanilino)-4-methylbenzoyl]amino]methyl]-1-methylpyrazole
SMILESCc1ccc(C(=O)NCc2cnn(C)c2)cc1N(c1ccc(C#N)cc1)S(=O)[O-]
InChIInChI=1S/C20H19N5O3S/c1-14-3-6-17(20(26)22-11-16-12-23-24(2)13-16)9-19(14)25(29(27)28)18-7-4-15(10-21)5-8-18/h3-9,12-13H,11H2,1-2H3,(H,22,26)(H,27,28)/p-1
InChIKeyUMIVXEJQZRMKIW-UHFFFAOYSA-M
MW408.46 g/mol
LogP2.46
Rot. Bonds6

About 4-[[[3-(4-cyano-N-sulfinatoanilino)-4-methylbenzoyl]amino]methyl]-1-methylpyrazole

4-[[[3-(4-cyano-N-sulfinatoanilino)-4-methylbenzoyl]amino]methyl]-1-methylpyrazole (PubChem CID 175036212) has the molecular formula C20H18N5O3S- and a molecular weight of 408.46 g/mol. Its IUPAC name is 4-[[[3-(4-cyano-N-sulfinatoanilino)-4-methylbenzoyl]amino]methyl]-1-methylpyrazole.

Molecular Properties

Compound Name4-[[[3-(4-cyano-N-sulfinatoanilino)-4-methylbenzoyl]amino]methyl]-1-methylpyrazole
PubChem CID175036212
Molecular FormulaC20H18N5O3S-
Molecular Weight408.46 g/mol
Exact Mass408.11
IUPAC Name4-[[[3-(4-cyano-N-sulfinatoanilino)-4-methylbenzoyl]amino]methyl]-1-methylpyrazole
SMILESCc1ccc(C(=O)NCc2cnn(C)c2)cc1N(c1ccc(C#N)cc1)S(=O)[O-]
InChIInChI=1S/C20H19N5O3S/c1-14-3-6-17(20(26)22-11-16-12-23-24(2)13-16)9-19(14)25(29(27)28)18-7-4-15(10-21)5-8-18/h3-9,12-13H,11H2,1-2H3,(H,22,26)(H,27,28)/p-1
InChIKeyUMIVXEJQZRMKIW-UHFFFAOYSA-M
XLogP2.46
TPSA114.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
1-methyl-4-[2-[[4-methyl-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]ethyl]pyrazole
CID 175034715
4-[[[4-fluoro-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]methyl]-1-methylpyrazole
CID 175038970
4-[[[3-(4-fluoro-N-sulfinoanilino)-4-methylbenzoyl]amino]methyl]-1-methylpyrazole
CID 175036166
4-cyano-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 61343888
4-[[[3-[2,3-dihydro-1H-inden-5-yl(sulfino)amino]-4-methylbenzoyl]amino]methyl]-1-methylpyrazole
CID 175034510
1,3-dimethyl-4-[[[4-methyl-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]methyl]pyrazole
CID 175039726
3-[[[4-methyl-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]methyl]pyridine
CID 175218398
N-[(4-cyanophenyl)methyl]-1-methylpyrazole-4-carboxamide
CID 47161871
4-(dimethylamino)-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 47375355
3-[[[3-(2,4-dimethyl-N-sulfinatoanilino)-4-methylbenzoyl]amino]methyl]pyridine
CID 175220877
3-hydroxy-4-iodo-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 113434699

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-(4-cyano-N-sulfinatoanilino)-4-methylbenzoyl]amino]methyl]-1-methylpyrazole?
The IUPAC name of 4-[[[3-(4-cyano-N-sulfinatoanilino)-4-methylbenzoyl]amino]methyl]-1-methylpyrazole (CID 175036212) is 4-[[[3-(4-cyano-N-sulfinatoanilino)-4-methylbenzoyl]amino]methyl]-1-methylpyrazole.
What is the SMILES notation for 4-[[[3-(4-cyano-N-sulfinatoanilino)-4-methylbenzoyl]amino]methyl]-1-methylpyrazole?
The canonical SMILES for 4-[[[3-(4-cyano-N-sulfinatoanilino)-4-methylbenzoyl]amino]methyl]-1-methylpyrazole is Cc1ccc(C(=O)NCc2cnn(C)c2)cc1N(c1ccc(C#N)cc1)S(=O)[O-].
What is the InChIKey of 4-[[[3-(4-cyano-N-sulfinatoanilino)-4-methylbenzoyl]amino]methyl]-1-methylpyrazole?
The InChIKey is UMIVXEJQZRMKIW-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H19N5O3S/c1-14-3-6-17(20(26)22-11-16-12-23-24(2)13-16)9-19(14)25(29(27)28)18-7-4-15(10-21)5-8-18/h3-9,12-13H,11H2,1-2H3,(H,22,26)(H,27,28)/p-1.
What are the key properties of 4-[[[3-(4-cyano-N-sulfinatoanilino)-4-methylbenzoyl]amino]methyl]-1-methylpyrazole?
4-[[[3-(4-cyano-N-sulfinatoanilino)-4-methylbenzoyl]amino]methyl]-1-methylpyrazole has a molecular weight of 408.46 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-(4-cyano-N-sulfinatoanilino)-4-methylbenzoyl]amino]methyl]-1-methylpyrazole is sourced from PubChem (CID 175036212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).