1-[3-[[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid;methane

C27H33ClN6O5S — CID 158045139

IUPAC1-[3-[[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid;methane
SMILESC.C.COc1ccc(Cl)cc1S(=O)(=O)N(C)Cc1cccc(-n2ncc(C(=O)O)c2[C@@H]2C[C@H]2c2cn(C)nn2)c1
InChIInChI=1S/C25H25ClN6O5S.2CH4/c1-30-14-21(28-29-30)18-11-19(18)24-20(25(33)34)12-27-32(24)17-6-4-5-15(9-17)13-31(2)38(35,36)23-10-16(26)7-8-22(23)37-3;;/h4-10,12,14,18-19H,11,13H2,1-3H3,(H,33,34);2*1H4/t18-,19-;;/m1../s1
InChIKeyFIUXMYDYIMPQKX-BAMQSBMESA-N
MW589.12 g/mol
LogP4.72
Rot. Bonds9

About 1-[3-[[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid;methane

1-[3-[[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid;methane (PubChem CID 158045139) has the molecular formula C27H33ClN6O5S and a molecular weight of 589.12 g/mol. Its IUPAC name is 1-[3-[[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid;methane.

Molecular Properties

Compound Name1-[3-[[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid;methane
PubChem CID158045139
Molecular FormulaC27H33ClN6O5S
Molecular Weight589.12 g/mol
Exact Mass588.19
IUPAC Name1-[3-[[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid;methane
SMILESC.C.COc1ccc(Cl)cc1S(=O)(=O)N(C)Cc1cccc(-n2ncc(C(=O)O)c2[C@@H]2C[C@H]2c2cn(C)nn2)c1
InChIInChI=1S/C25H25ClN6O5S.2CH4/c1-30-14-21(28-29-30)18-11-19(18)24-20(25(33)34)12-27-32(24)17-6-4-5-15(9-17)13-31(2)38(35,36)23-10-16(26)7-8-22(23)37-3;;/h4-10,12,14,18-19H,11,13H2,1-3H3,(H,33,34);2*1H4/t18-,19-;;/m1../s1
InChIKeyFIUXMYDYIMPQKX-BAMQSBMESA-N
XLogP4.72
TPSA132.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.12
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[3-[[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid;methane?
The IUPAC name of 1-[3-[[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid;methane (CID 158045139) is 1-[3-[[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid;methane.
What is the SMILES notation for 1-[3-[[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid;methane?
The canonical SMILES for 1-[3-[[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid;methane is C.C.COc1ccc(Cl)cc1S(=O)(=O)N(C)Cc1cccc(-n2ncc(C(=O)O)c2[C@@H]2C[C@H]2c2cn(C)nn2)c1.
What is the InChIKey of 1-[3-[[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid;methane?
The InChIKey is FIUXMYDYIMPQKX-BAMQSBMESA-N. The full InChI is InChI=1S/C25H25ClN6O5S.2CH4/c1-30-14-21(28-29-30)18-11-19(18)24-20(25(33)34)12-27-32(24)17-6-4-5-15(9-17)13-31(2)38(35,36)23-10-16(26)7-8-22(23)37-3;;/h4-10,12,14,18-19H,11,13H2,1-3H3,(H,33,34);2*1H4/t18-,19-;;/m1../s1.
What are the key properties of 1-[3-[[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid;methane?
1-[3-[[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid;methane has a molecular weight of 589.12 g/mol, XLogP of 4.72, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid;methane is sourced from PubChem (CID 158045139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).