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

C21H29N3O3 — CID 58071685

IUPAC2-[1-[[4-(2,2-dimethylpropanoylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(NC(=O)C(C)(C)C)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C21H29N3O3/c1-6-17-16(12-19(25)26)18(7-2)24(23-17)13-14-8-10-15(11-9-14)22-20(27)21(3,4)5/h8-11H,6-7,12-13H2,1-5H3,(H,22,27)(H,25,26)
InChIKeyAHPMPHNIHPXAMN-UHFFFAOYSA-N
MW371.48 g/mol
LogP3.67
Rot. Bonds7

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

2-[1-[[4-(2,2-dimethylpropanoylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid (PubChem CID 58071685) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 2-[1-[[4-(2,2-dimethylpropanoylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-(2,2-dimethylpropanoylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
PubChem CID58071685
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name2-[1-[[4-(2,2-dimethylpropanoylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(NC(=O)C(C)(C)C)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C21H29N3O3/c1-6-17-16(12-19(25)26)18(7-2)24(23-17)13-14-8-10-15(11-9-14)22-20(27)21(3,4)5/h8-11H,6-7,12-13H2,1-5H3,(H,22,27)(H,25,26)
InChIKeyAHPMPHNIHPXAMN-UHFFFAOYSA-N
XLogP3.67
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(2,2-dimethylpropanoylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-(2,2-dimethylpropanoylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid (CID 58071685) is 2-[1-[[4-(2,2-dimethylpropanoylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-(2,2-dimethylpropanoylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-(2,2-dimethylpropanoylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid is CCc1nn(Cc2ccc(NC(=O)C(C)(C)C)cc2)c(CC)c1CC(=O)O.
What is the InChIKey of 2-[1-[[4-(2,2-dimethylpropanoylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The InChIKey is AHPMPHNIHPXAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-6-17-16(12-19(25)26)18(7-2)24(23-17)13-14-8-10-15(11-9-14)22-20(27)21(3,4)5/h8-11H,6-7,12-13H2,1-5H3,(H,22,27)(H,25,26).
What are the key properties of 2-[1-[[4-(2,2-dimethylpropanoylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
2-[1-[[4-(2,2-dimethylpropanoylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid has a molecular weight of 371.48 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(2,2-dimethylpropanoylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 58071685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).