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

C23H23N3O3 — CID 71624847

IUPAC2-[3,5-dimethyl-1-[3-[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]phenyl]pyrazol-4-yl]acetic acid
SMILESCc1nn(-c2cccc(NC(=O)[C@H]3C[C@@H]3c3ccccc3)c2)c(C)c1CC(=O)O
InChIInChI=1S/C23H23N3O3/c1-14-19(13-22(27)28)15(2)26(25-14)18-10-6-9-17(11-18)24-23(29)21-12-20(21)16-7-4-3-5-8-16/h3-11,20-21H,12-13H2,1-2H3,(H,24,29)(H,27,28)/t20-,21+/m1/s1
InChIKeyMBBITTNSTABUAE-RTWAWAEBSA-N
MW389.46 g/mol
LogP3.86
Rot. Bonds6

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

2-[3,5-dimethyl-1-[3-[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]phenyl]pyrazol-4-yl]acetic acid (PubChem CID 71624847) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is 2-[3,5-dimethyl-1-[3-[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]phenyl]pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dimethyl-1-[3-[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]phenyl]pyrazol-4-yl]acetic acid
PubChem CID71624847
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC Name2-[3,5-dimethyl-1-[3-[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]phenyl]pyrazol-4-yl]acetic acid
SMILESCc1nn(-c2cccc(NC(=O)[C@H]3C[C@@H]3c3ccccc3)c2)c(C)c1CC(=O)O
InChIInChI=1S/C23H23N3O3/c1-14-19(13-22(27)28)15(2)26(25-14)18-10-6-9-17(11-18)24-23(29)21-12-20(21)16-7-4-3-5-8-16/h3-11,20-21H,12-13H2,1-2H3,(H,24,29)(H,27,28)/t20-,21+/m1/s1
InChIKeyMBBITTNSTABUAE-RTWAWAEBSA-N
XLogP3.86
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[3,5-dimethyl-1-[3-[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]phenyl]pyrazol-4-yl]acetic acid with MolForge

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Related Compounds

2-[3-Cyclopropyl-5-ethyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071818
2-[1-[[4-[(4-Tert-butylbenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 58071655
2-[1-[[4-(Adamantane-2-carbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 58071713
2-[5-Cyclopropyl-3-ethyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071793
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(2-phenylpropan-2-yl)acetamide
CID 46887106
Pyrazole-4-acetic acid, 3-methyl-1,5-diphenyl-
CID 619059
N-[4-(3,5-dicyclopropylpyrazol-1-yl)phenyl]-2-phenylacetamide
CID 51352792
2-[1-[[4-(Benzylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 53346142
2-[3,5-Diethyl-1-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071652
2-[3,5-Diethyl-1-[[4-[(2-ethylbenzoyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071663
2-[1-[[4-(2,2-Dimethylpropanoylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 58071685
2-[1-[(4-Benzamidophenyl)methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid
CID 58071688

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-1-[3-[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]phenyl]pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[3,5-dimethyl-1-[3-[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]phenyl]pyrazol-4-yl]acetic acid (CID 71624847) is 2-[3,5-dimethyl-1-[3-[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]phenyl]pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3,5-dimethyl-1-[3-[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]phenyl]pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[3,5-dimethyl-1-[3-[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]phenyl]pyrazol-4-yl]acetic acid is Cc1nn(-c2cccc(NC(=O)[C@H]3C[C@@H]3c3ccccc3)c2)c(C)c1CC(=O)O.
What is the InChIKey of 2-[3,5-dimethyl-1-[3-[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]phenyl]pyrazol-4-yl]acetic acid?
The InChIKey is MBBITTNSTABUAE-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H23N3O3/c1-14-19(13-22(27)28)15(2)26(25-14)18-10-6-9-17(11-18)24-23(29)21-12-20(21)16-7-4-3-5-8-16/h3-11,20-21H,12-13H2,1-2H3,(H,24,29)(H,27,28)/t20-,21+/m1/s1.
What are the key properties of 2-[3,5-dimethyl-1-[3-[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]phenyl]pyrazol-4-yl]acetic acid?
2-[3,5-dimethyl-1-[3-[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]phenyl]pyrazol-4-yl]acetic acid has a molecular weight of 389.46 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-1-[3-[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]phenyl]pyrazol-4-yl]acetic acid is sourced from PubChem (CID 71624847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).