3-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylic acid

C17H18N6O5S — CID 123625273

IUPAC3-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc(Nc2nn(C3(CC#N)CN(C(=O)O)C3)cc2C(N)=O)cc1
InChIInChI=1S/C17H18N6O5S/c1-29(27,28)12-4-2-11(3-5-12)20-15-13(14(19)24)8-23(21-15)17(6-7-18)9-22(10-17)16(25)26/h2-5,8H,6,9-10H2,1H3,(H2,19,24)(H,20,21)(H,25,26)
InChIKeyKXTAUITWIHAKEP-UHFFFAOYSA-N
MW418.44 g/mol
LogP0.73
Rot. Bonds6

About 3-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylic acid

3-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylic acid (PubChem CID 123625273) has the molecular formula C17H18N6O5S and a molecular weight of 418.44 g/mol. Its IUPAC name is 3-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylic acid
PubChem CID123625273
Molecular FormulaC17H18N6O5S
Molecular Weight418.44 g/mol
Exact Mass418.11
IUPAC Name3-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc(Nc2nn(C3(CC#N)CN(C(=O)O)C3)cc2C(N)=O)cc1
InChIInChI=1S/C17H18N6O5S/c1-29(27,28)12-4-2-11(3-5-12)20-15-13(14(19)24)8-23(21-15)17(6-7-18)9-22(10-17)16(25)26/h2-5,8H,6,9-10H2,1H3,(H2,19,24)(H,20,21)(H,25,26)
InChIKeyKXTAUITWIHAKEP-UHFFFAOYSA-N
XLogP0.73
TPSA171.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid
CID 90331749
1-[1-acetyl-3-(cyanomethyl)azetidin-3-yl]-3-anilinopyrazole-4-carboxamide
CID 86729413
3-anilino-1-[1-(benzenesulfonyl)-3-(cyanomethyl)azetidin-3-yl]pyrazole-4-carboxamide
CID 89473629
[4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidin-1-yl] 2,2,2-trifluoroacetate
CID 90331741
1-[1-[(3-acetylphenyl)carbamoyl]-3-(cyanomethyl)azetidin-3-yl]-3-anilinopyrazole-4-carboxamide
CID 89473646
2-(4-methylpiperazin-1-yl)ethyl 3-(3-anilino-4-carbamoylpyrazol-1-yl)-3-(cyanomethyl)azetidine-1-carboxylate
CID 89473593
1-[1-(cyanomethyl)cyclohexyl]-3-(4-methylsulfinylanilino)pyrazole-4-carboxamide
CID 134407652
3-anilino-1-[3-(cyanomethyl)-1-[(2-ethyl-6-methylphenyl)carbamoyl]azetidin-3-yl]pyrazole-4-carboxamide
CID 89473567
pyridin-3-ylmethyl 3-(3-anilino-4-carbamoylpyrazol-1-yl)-3-(cyanomethyl)azetidine-1-carboxylate
CID 89473449
1-[4-anilino-1-(cyanomethyl)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 89462539
3-anilino-1-[4-(cyanomethyl)-1-(2-methoxyacetyl)piperidin-4-yl]pyrazole-4-carboxamide
CID 89462244
1-[1-(cyanomethyl)-4-(4-hydroxypiperidin-1-yl)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 90331671

Frequently Asked Questions

What is the IUPAC name of 3-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylic acid?
The IUPAC name of 3-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylic acid (CID 123625273) is 3-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylic acid.
What is the SMILES notation for 3-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylic acid?
The canonical SMILES for 3-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylic acid is CS(=O)(=O)c1ccc(Nc2nn(C3(CC#N)CN(C(=O)O)C3)cc2C(N)=O)cc1.
What is the InChIKey of 3-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylic acid?
The InChIKey is KXTAUITWIHAKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O5S/c1-29(27,28)12-4-2-11(3-5-12)20-15-13(14(19)24)8-23(21-15)17(6-7-18)9-22(10-17)16(25)26/h2-5,8H,6,9-10H2,1H3,(H2,19,24)(H,20,21)(H,25,26).
What are the key properties of 3-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylic acid?
3-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylic acid has a molecular weight of 418.44 g/mol, XLogP of 0.73, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylic acid is sourced from PubChem (CID 123625273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).