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

C24H27N3O4 — CID 58071782

IUPAC2-[3,5-diethyl-1-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(NC(=O)OCc3ccccc3)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C24H27N3O4/c1-3-21-20(14-23(28)29)22(4-2)27(26-21)15-17-10-12-19(13-11-17)25-24(30)31-16-18-8-6-5-7-9-18/h5-13H,3-4,14-16H2,1-2H3,(H,25,30)(H,28,29)
InChIKeyVIKKUXBCCVXUSP-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.43
Rot. Bonds9

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

2-[3,5-diethyl-1-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid (PubChem CID 58071782) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is 2-[3,5-diethyl-1-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3,5-diethyl-1-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid
PubChem CID58071782
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name2-[3,5-diethyl-1-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(NC(=O)OCc3ccccc3)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C24H27N3O4/c1-3-21-20(14-23(28)29)22(4-2)27(26-21)15-17-10-12-19(13-11-17)25-24(30)31-16-18-8-6-5-7-9-18/h5-13H,3-4,14-16H2,1-2H3,(H,25,30)(H,28,29)
InChIKeyVIKKUXBCCVXUSP-UHFFFAOYSA-N
XLogP4.43
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-diethyl-1-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[3,5-diethyl-1-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid (CID 58071782) is 2-[3,5-diethyl-1-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3,5-diethyl-1-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[3,5-diethyl-1-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid is CCc1nn(Cc2ccc(NC(=O)OCc3ccccc3)cc2)c(CC)c1CC(=O)O.
What is the InChIKey of 2-[3,5-diethyl-1-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid?
The InChIKey is VIKKUXBCCVXUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-3-21-20(14-23(28)29)22(4-2)27(26-21)15-17-10-12-19(13-11-17)25-24(30)31-16-18-8-6-5-7-9-18/h5-13H,3-4,14-16H2,1-2H3,(H,25,30)(H,28,29).
What are the key properties of 2-[3,5-diethyl-1-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid?
2-[3,5-diethyl-1-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid has a molecular weight of 421.50 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-diethyl-1-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid is sourced from PubChem (CID 58071782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).