2-[3,5-diethyl-1-[[4-(2-methylpropanoylamino)phenyl]methyl]pyrazol-4-yl]acetic acid

C20H27N3O3 — CID 58071785

IUPAC2-[3,5-diethyl-1-[[4-(2-methylpropanoylamino)phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(NC(=O)C(C)C)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C20H27N3O3/c1-5-17-16(11-19(24)25)18(6-2)23(22-17)12-14-7-9-15(10-8-14)21-20(26)13(3)4/h7-10,13H,5-6,11-12H2,1-4H3,(H,21,26)(H,24,25)
InChIKeyNYFATVHCBIDEIL-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.28
Rot. Bonds8

About 2-[3,5-diethyl-1-[[4-(2-methylpropanoylamino)phenyl]methyl]pyrazol-4-yl]acetic acid

2-[3,5-diethyl-1-[[4-(2-methylpropanoylamino)phenyl]methyl]pyrazol-4-yl]acetic acid (PubChem CID 58071785) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 2-[3,5-diethyl-1-[[4-(2-methylpropanoylamino)phenyl]methyl]pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3,5-diethyl-1-[[4-(2-methylpropanoylamino)phenyl]methyl]pyrazol-4-yl]acetic acid
PubChem CID58071785
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name2-[3,5-diethyl-1-[[4-(2-methylpropanoylamino)phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(NC(=O)C(C)C)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C20H27N3O3/c1-5-17-16(11-19(24)25)18(6-2)23(22-17)12-14-7-9-15(10-8-14)21-20(26)13(3)4/h7-10,13H,5-6,11-12H2,1-4H3,(H,21,26)(H,24,25)
InChIKeyNYFATVHCBIDEIL-UHFFFAOYSA-N
XLogP3.28
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-diethyl-1-[[4-(2-methylpropanoylamino)phenyl]methyl]pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[3,5-diethyl-1-[[4-(2-methylpropanoylamino)phenyl]methyl]pyrazol-4-yl]acetic acid (CID 58071785) is 2-[3,5-diethyl-1-[[4-(2-methylpropanoylamino)phenyl]methyl]pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3,5-diethyl-1-[[4-(2-methylpropanoylamino)phenyl]methyl]pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[3,5-diethyl-1-[[4-(2-methylpropanoylamino)phenyl]methyl]pyrazol-4-yl]acetic acid is CCc1nn(Cc2ccc(NC(=O)C(C)C)cc2)c(CC)c1CC(=O)O.
What is the InChIKey of 2-[3,5-diethyl-1-[[4-(2-methylpropanoylamino)phenyl]methyl]pyrazol-4-yl]acetic acid?
The InChIKey is NYFATVHCBIDEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-5-17-16(11-19(24)25)18(6-2)23(22-17)12-14-7-9-15(10-8-14)21-20(26)13(3)4/h7-10,13H,5-6,11-12H2,1-4H3,(H,21,26)(H,24,25).
What are the key properties of 2-[3,5-diethyl-1-[[4-(2-methylpropanoylamino)phenyl]methyl]pyrazol-4-yl]acetic acid?
2-[3,5-diethyl-1-[[4-(2-methylpropanoylamino)phenyl]methyl]pyrazol-4-yl]acetic acid has a molecular weight of 357.45 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-diethyl-1-[[4-(2-methylpropanoylamino)phenyl]methyl]pyrazol-4-yl]acetic acid is sourced from PubChem (CID 58071785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).