2-[1-[[4-(cyclopentanecarbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid

C22H29N3O3 — CID 58071842

IUPAC2-[1-[[4-(cyclopentanecarbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(NC(=O)C3CCCC3)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C22H29N3O3/c1-3-19-18(13-21(26)27)20(4-2)25(24-19)14-15-9-11-17(12-10-15)23-22(28)16-7-5-6-8-16/h9-12,16H,3-8,13-14H2,1-2H3,(H,23,28)(H,26,27)
InChIKeyBCWNHJSNOIJLKN-UHFFFAOYSA-N
MW383.49 g/mol
LogP3.81
Rot. Bonds8

About 2-[1-[[4-(cyclopentanecarbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid

2-[1-[[4-(cyclopentanecarbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid (PubChem CID 58071842) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is 2-[1-[[4-(cyclopentanecarbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-(cyclopentanecarbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
PubChem CID58071842
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name2-[1-[[4-(cyclopentanecarbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(NC(=O)C3CCCC3)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C22H29N3O3/c1-3-19-18(13-21(26)27)20(4-2)25(24-19)14-15-9-11-17(12-10-15)23-22(28)16-7-5-6-8-16/h9-12,16H,3-8,13-14H2,1-2H3,(H,23,28)(H,26,27)
InChIKeyBCWNHJSNOIJLKN-UHFFFAOYSA-N
XLogP3.81
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-[3,5-dimethyl-1-[3-[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]phenyl]pyrazol-4-yl]acetic acid
CID 71624847
2-[1-[[4-[(4-Tert-butylbenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 58071655
2-[1-[[2-chloro-4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 58071672
2-[1-[[4-(Adamantane-2-carbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 58071713
2-[3,5-Diethyl-1-[[4-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071719
2-[1-[[4-[(4-Chlorobenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 58071731
2-[3-Ethyl-5-methyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071733
{3,5-Diethyl-1-[4-(4-trifluoromethyl-benzoylamino)-benzyl]-1H-pyrazol-4-yl}-acetic acid
CID 58071748
2-[1-[[4-[(4-Chlorobenzoyl)amino]phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid
CID 58071768
2-[5-Propan-2-yl-3-propyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071772
2-[5-Ethyl-3-methyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071777

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(cyclopentanecarbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-(cyclopentanecarbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid (CID 58071842) is 2-[1-[[4-(cyclopentanecarbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-(cyclopentanecarbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-(cyclopentanecarbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid is CCc1nn(Cc2ccc(NC(=O)C3CCCC3)cc2)c(CC)c1CC(=O)O.
What is the InChIKey of 2-[1-[[4-(cyclopentanecarbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The InChIKey is BCWNHJSNOIJLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-3-19-18(13-21(26)27)20(4-2)25(24-19)14-15-9-11-17(12-10-15)23-22(28)16-7-5-6-8-16/h9-12,16H,3-8,13-14H2,1-2H3,(H,23,28)(H,26,27).
What are the key properties of 2-[1-[[4-(cyclopentanecarbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
2-[1-[[4-(cyclopentanecarbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid has a molecular weight of 383.49 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(cyclopentanecarbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 58071842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).