2-[5-methoxy-3-methyl-1-[3-[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]phenyl]pyrazol-4-yl]acetic acid

C23H23N3O4 — CID 73347358

IUPAC2-[5-methoxy-3-methyl-1-[3-[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]phenyl]pyrazol-4-yl]acetic acid
SMILESCOc1c(CC(=O)O)c(C)nn1-c1cccc(NC(=O)[C@H]2C[C@@H]2c2ccccc2)c1
InChIInChI=1S/C23H23N3O4/c1-14-18(13-21(27)28)23(30-2)26(25-14)17-10-6-9-16(11-17)24-22(29)20-12-19(20)15-7-4-3-5-8-15/h3-11,19-20H,12-13H2,1-2H3,(H,24,29)(H,27,28)/t19-,20+/m1/s1
InChIKeyQSNPEKBNEFKQKU-UXHICEINSA-N
MW405.45 g/mol
LogP3.56
Rot. Bonds7

About 2-[5-methoxy-3-methyl-1-[3-[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]phenyl]pyrazol-4-yl]acetic acid

2-[5-methoxy-3-methyl-1-[3-[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]phenyl]pyrazol-4-yl]acetic acid (PubChem CID 73347358) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is 2-[5-methoxy-3-methyl-1-[3-[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]phenyl]pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[5-methoxy-3-methyl-1-[3-[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]phenyl]pyrazol-4-yl]acetic acid
PubChem CID73347358
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name2-[5-methoxy-3-methyl-1-[3-[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]phenyl]pyrazol-4-yl]acetic acid
SMILESCOc1c(CC(=O)O)c(C)nn1-c1cccc(NC(=O)[C@H]2C[C@@H]2c2ccccc2)c1
InChIInChI=1S/C23H23N3O4/c1-14-18(13-21(27)28)23(30-2)26(25-14)17-10-6-9-16(11-17)24-22(29)20-12-19(20)15-7-4-3-5-8-15/h3-11,19-20H,12-13H2,1-2H3,(H,24,29)(H,27,28)/t19-,20+/m1/s1
InChIKeyQSNPEKBNEFKQKU-UXHICEINSA-N
XLogP3.56
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methoxy-3-methyl-1-[3-[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]phenyl]pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[5-methoxy-3-methyl-1-[3-[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]phenyl]pyrazol-4-yl]acetic acid (CID 73347358) is 2-[5-methoxy-3-methyl-1-[3-[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]phenyl]pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[5-methoxy-3-methyl-1-[3-[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]phenyl]pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[5-methoxy-3-methyl-1-[3-[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]phenyl]pyrazol-4-yl]acetic acid is COc1c(CC(=O)O)c(C)nn1-c1cccc(NC(=O)[C@H]2C[C@@H]2c2ccccc2)c1.
What is the InChIKey of 2-[5-methoxy-3-methyl-1-[3-[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]phenyl]pyrazol-4-yl]acetic acid?
The InChIKey is QSNPEKBNEFKQKU-UXHICEINSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-14-18(13-21(27)28)23(30-2)26(25-14)17-10-6-9-16(11-17)24-22(29)20-12-19(20)15-7-4-3-5-8-15/h3-11,19-20H,12-13H2,1-2H3,(H,24,29)(H,27,28)/t19-,20+/m1/s1.
What are the key properties of 2-[5-methoxy-3-methyl-1-[3-[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]phenyl]pyrazol-4-yl]acetic acid?
2-[5-methoxy-3-methyl-1-[3-[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]phenyl]pyrazol-4-yl]acetic acid has a molecular weight of 405.45 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methoxy-3-methyl-1-[3-[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]phenyl]pyrazol-4-yl]acetic acid is sourced from PubChem (CID 73347358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).