1-[3-[carboxymethyl-(3-methoxyphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid

C28H25N3O7S — CID 155884480

IUPAC1-[3-[carboxymethyl-(3-methoxyphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid
SMILESCOc1cccc(S(=O)(=O)N(CC(=O)O)c2cccc(-n3ncc(C(=O)O)c3[C@H]3C[C@@H]3c3ccccc3)c2)c1
InChIInChI=1S/C28H25N3O7S/c1-38-21-11-6-12-22(14-21)39(36,37)30(17-26(32)33)19-9-5-10-20(13-19)31-27(25(16-29-31)28(34)35)24-15-23(24)18-7-3-2-4-8-18/h2-14,16,23-24H,15,17H2,1H3,(H,32,33)(H,34,35)/t23-,24+/m1/s1
InChIKeyBLJRYRIUUYNZFT-RPWUZVMVSA-N
MW547.59 g/mol
LogP4.13
Rot. Bonds10

About 1-[3-[carboxymethyl-(3-methoxyphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid

1-[3-[carboxymethyl-(3-methoxyphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid (PubChem CID 155884480) has the molecular formula C28H25N3O7S and a molecular weight of 547.59 g/mol. Its IUPAC name is 1-[3-[carboxymethyl-(3-methoxyphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[carboxymethyl-(3-methoxyphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid
PubChem CID155884480
Molecular FormulaC28H25N3O7S
Molecular Weight547.59 g/mol
Exact Mass547.14
IUPAC Name1-[3-[carboxymethyl-(3-methoxyphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid
SMILESCOc1cccc(S(=O)(=O)N(CC(=O)O)c2cccc(-n3ncc(C(=O)O)c3[C@H]3C[C@@H]3c3ccccc3)c2)c1
InChIInChI=1S/C28H25N3O7S/c1-38-21-11-6-12-22(14-21)39(36,37)30(17-26(32)33)19-9-5-10-20(13-19)31-27(25(16-29-31)28(34)35)24-15-23(24)18-7-3-2-4-8-18/h2-14,16,23-24H,15,17H2,1H3,(H,32,33)(H,34,35)/t23-,24+/m1/s1
InChIKeyBLJRYRIUUYNZFT-RPWUZVMVSA-N
XLogP4.13
TPSA139.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.59
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[carboxymethyl-(3-methoxyphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[3-[carboxymethyl-(3-methoxyphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid (CID 155884480) is 1-[3-[carboxymethyl-(3-methoxyphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-[carboxymethyl-(3-methoxyphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[3-[carboxymethyl-(3-methoxyphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid is COc1cccc(S(=O)(=O)N(CC(=O)O)c2cccc(-n3ncc(C(=O)O)c3[C@H]3C[C@@H]3c3ccccc3)c2)c1.
What is the InChIKey of 1-[3-[carboxymethyl-(3-methoxyphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid?
The InChIKey is BLJRYRIUUYNZFT-RPWUZVMVSA-N. The full InChI is InChI=1S/C28H25N3O7S/c1-38-21-11-6-12-22(14-21)39(36,37)30(17-26(32)33)19-9-5-10-20(13-19)31-27(25(16-29-31)28(34)35)24-15-23(24)18-7-3-2-4-8-18/h2-14,16,23-24H,15,17H2,1H3,(H,32,33)(H,34,35)/t23-,24+/m1/s1.
What are the key properties of 1-[3-[carboxymethyl-(3-methoxyphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid?
1-[3-[carboxymethyl-(3-methoxyphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid has a molecular weight of 547.59 g/mol, XLogP of 4.13, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[carboxymethyl-(3-methoxyphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 155884480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).