1,3-dimethyl-4-[[[4-methyl-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]methyl]pyrazole

C21H23N4O3S- — CID 175039726

IUPAC1,3-dimethyl-4-[[[4-methyl-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]methyl]pyrazole
SMILESCc1ccc(N(c2cc(C(=O)NCc3cn(C)nc3C)ccc2C)S(=O)[O-])cc1
InChIInChI=1S/C21H24N4O3S/c1-14-5-9-19(10-6-14)25(29(27)28)20-11-17(8-7-15(20)2)21(26)22-12-18-13-24(4)23-16(18)3/h5-11,13H,12H2,1-4H3,(H,22,26)(H,27,28)/p-1
InChIKeyPYPDTMMSLMRVPC-UHFFFAOYSA-M
MW411.51 g/mol
LogP3.21
Rot. Bonds6

About 1,3-dimethyl-4-[[[4-methyl-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]methyl]pyrazole

1,3-dimethyl-4-[[[4-methyl-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]methyl]pyrazole (PubChem CID 175039726) has the molecular formula C21H23N4O3S- and a molecular weight of 411.51 g/mol. Its IUPAC name is 1,3-dimethyl-4-[[[4-methyl-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]methyl]pyrazole.

Molecular Properties

Compound Name1,3-dimethyl-4-[[[4-methyl-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]methyl]pyrazole
PubChem CID175039726
Molecular FormulaC21H23N4O3S-
Molecular Weight411.51 g/mol
Exact Mass411.15
IUPAC Name1,3-dimethyl-4-[[[4-methyl-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]methyl]pyrazole
SMILESCc1ccc(N(c2cc(C(=O)NCc3cn(C)nc3C)ccc2C)S(=O)[O-])cc1
InChIInChI=1S/C21H24N4O3S/c1-14-5-9-19(10-6-14)25(29(27)28)20-11-17(8-7-15(20)2)21(26)22-12-18-13-24(4)23-16(18)3/h5-11,13H,12H2,1-4H3,(H,22,26)(H,27,28)/p-1
InChIKeyPYPDTMMSLMRVPC-UHFFFAOYSA-M
XLogP3.21
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 53.21
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
3-[[[4-methyl-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]methyl]pyridine
CID 175218398
4-[[[4-fluoro-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]methyl]-1-methylpyrazole
CID 175038970
4-[[[3-(4-cyano-N-sulfinatoanilino)-4-methylbenzoyl]amino]methyl]-1-methylpyrazole
CID 175036212
N-[(1,3-dimethylpyrazol-4-yl)methyl]-3H-benzimidazole-5-carboxamide
CID 115991489
3-[[[4-methyl-3-[N-sulfinato-4-(trifluoromethyl)anilino]benzoyl]amino]methyl]pyridine
CID 175220185
4-[[[3-(4-fluoro-N-sulfinoanilino)-4-methylbenzoyl]amino]methyl]-1-methylpyrazole
CID 175036166
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-hydroxy-4-methylbenzamide
CID 112670100
3-[[[3-(2,4-dimethyl-N-sulfinatoanilino)-4-methylbenzoyl]amino]methyl]pyridine
CID 175220877
N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 4862534
6-amino-N-[(1,3-dimethylpyrazol-4-yl)methyl]pyridine-3-carboxamide
CID 112671966
6-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]pyridine-3-carboxamide
CID 112668767

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4-[[[4-methyl-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]methyl]pyrazole?
The IUPAC name of 1,3-dimethyl-4-[[[4-methyl-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]methyl]pyrazole (CID 175039726) is 1,3-dimethyl-4-[[[4-methyl-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]methyl]pyrazole.
What is the SMILES notation for 1,3-dimethyl-4-[[[4-methyl-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]methyl]pyrazole?
The canonical SMILES for 1,3-dimethyl-4-[[[4-methyl-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]methyl]pyrazole is Cc1ccc(N(c2cc(C(=O)NCc3cn(C)nc3C)ccc2C)S(=O)[O-])cc1.
What is the InChIKey of 1,3-dimethyl-4-[[[4-methyl-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]methyl]pyrazole?
The InChIKey is PYPDTMMSLMRVPC-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H24N4O3S/c1-14-5-9-19(10-6-14)25(29(27)28)20-11-17(8-7-15(20)2)21(26)22-12-18-13-24(4)23-16(18)3/h5-11,13H,12H2,1-4H3,(H,22,26)(H,27,28)/p-1.
What are the key properties of 1,3-dimethyl-4-[[[4-methyl-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]methyl]pyrazole?
1,3-dimethyl-4-[[[4-methyl-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]methyl]pyrazole has a molecular weight of 411.51 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-[[[4-methyl-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]methyl]pyrazole is sourced from PubChem (CID 175039726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).