1-methyl-4-[2-[[4-methyl-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]ethyl]pyrazole

C21H23N4O3S- — CID 175034715

IUPAC1-methyl-4-[2-[[4-methyl-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]ethyl]pyrazole
SMILESCc1ccc(N(c2cc(C(=O)NCCc3cnn(C)c3)ccc2C)S(=O)[O-])cc1
InChIInChI=1S/C21H24N4O3S/c1-15-4-8-19(9-5-15)25(29(27)28)20-12-18(7-6-16(20)2)21(26)22-11-10-17-13-23-24(3)14-17/h4-9,12-14H,10-11H2,1-3H3,(H,22,26)(H,27,28)/p-1
InChIKeySYBQVUWPDRAZLP-UHFFFAOYSA-M
MW411.51 g/mol
LogP2.94
Rot. Bonds7

About 1-methyl-4-[2-[[4-methyl-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]ethyl]pyrazole

1-methyl-4-[2-[[4-methyl-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]ethyl]pyrazole (PubChem CID 175034715) has the molecular formula C21H23N4O3S- and a molecular weight of 411.51 g/mol. Its IUPAC name is 1-methyl-4-[2-[[4-methyl-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]ethyl]pyrazole.

Molecular Properties

Compound Name1-methyl-4-[2-[[4-methyl-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]ethyl]pyrazole
PubChem CID175034715
Molecular FormulaC21H23N4O3S-
Molecular Weight411.51 g/mol
Exact Mass411.15
IUPAC Name1-methyl-4-[2-[[4-methyl-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]ethyl]pyrazole
SMILESCc1ccc(N(c2cc(C(=O)NCCc3cnn(C)c3)ccc2C)S(=O)[O-])cc1
InChIInChI=1S/C21H24N4O3S/c1-15-4-8-19(9-5-15)25(29(27)28)20-12-18(7-6-16(20)2)21(26)22-11-10-17-13-23-24(3)14-17/h4-9,12-14H,10-11H2,1-3H3,(H,22,26)(H,27,28)/p-1
InChIKeySYBQVUWPDRAZLP-UHFFFAOYSA-M
XLogP2.94
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.94
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

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
1,3-dimethyl-4-[[[4-methyl-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]methyl]pyrazole
CID 175039726
4-[[[3-(4-fluoro-N-sulfinoanilino)-4-methylbenzoyl]amino]methyl]-1-methylpyrazole
CID 175036166
3-[[[4-methyl-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]methyl]pyridine
CID 175218398
4-hydroxy-3-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]benzamide
CID 103951812
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-(ethylamino)-3-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]benzamide
CID 80690560
3-chloro-4-hydroxy-N-[2-(1-methylpyrazol-4-yl)ethyl]benzamide
CID 47291440
2-hydrazinyl-4-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]benzamide
CID 80686591
4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-nitrobenzamide
CID 80685172

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-[[4-methyl-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]ethyl]pyrazole?
The IUPAC name of 1-methyl-4-[2-[[4-methyl-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]ethyl]pyrazole (CID 175034715) is 1-methyl-4-[2-[[4-methyl-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]ethyl]pyrazole.
What is the SMILES notation for 1-methyl-4-[2-[[4-methyl-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]ethyl]pyrazole?
The canonical SMILES for 1-methyl-4-[2-[[4-methyl-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]ethyl]pyrazole is Cc1ccc(N(c2cc(C(=O)NCCc3cnn(C)c3)ccc2C)S(=O)[O-])cc1.
What is the InChIKey of 1-methyl-4-[2-[[4-methyl-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]ethyl]pyrazole?
The InChIKey is SYBQVUWPDRAZLP-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H24N4O3S/c1-15-4-8-19(9-5-15)25(29(27)28)20-12-18(7-6-16(20)2)21(26)22-11-10-17-13-23-24(3)14-17/h4-9,12-14H,10-11H2,1-3H3,(H,22,26)(H,27,28)/p-1.
What are the key properties of 1-methyl-4-[2-[[4-methyl-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]ethyl]pyrazole?
1-methyl-4-[2-[[4-methyl-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]ethyl]pyrazole has a molecular weight of 411.51 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-[[4-methyl-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]ethyl]pyrazole is sourced from PubChem (CID 175034715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).