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

C22H23N3O4 — CID 58071822

IUPAC2-[3,5-dimethyl-1-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(NC(=O)OCc3ccccc3)cc2)c(C)c1CC(=O)O
InChIInChI=1S/C22H23N3O4/c1-15-20(12-21(26)27)16(2)25(24-15)13-17-8-10-19(11-9-17)23-22(28)29-14-18-6-4-3-5-7-18/h3-11H,12-14H2,1-2H3,(H,23,28)(H,26,27)
InChIKeyKJALUVMCUYAMMM-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.92
Rot. Bonds7

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

2-[3,5-dimethyl-1-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid (PubChem CID 58071822) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 2-[3,5-dimethyl-1-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dimethyl-1-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid
PubChem CID58071822
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name2-[3,5-dimethyl-1-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(NC(=O)OCc3ccccc3)cc2)c(C)c1CC(=O)O
InChIInChI=1S/C22H23N3O4/c1-15-20(12-21(26)27)16(2)25(24-15)13-17-8-10-19(11-9-17)23-22(28)29-14-18-6-4-3-5-7-18/h3-11H,12-14H2,1-2H3,(H,23,28)(H,26,27)
InChIKeyKJALUVMCUYAMMM-UHFFFAOYSA-N
XLogP3.92
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-1-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[3,5-dimethyl-1-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid (CID 58071822) is 2-[3,5-dimethyl-1-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3,5-dimethyl-1-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[3,5-dimethyl-1-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid is Cc1nn(Cc2ccc(NC(=O)OCc3ccccc3)cc2)c(C)c1CC(=O)O.
What is the InChIKey of 2-[3,5-dimethyl-1-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid?
The InChIKey is KJALUVMCUYAMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-15-20(12-21(26)27)16(2)25(24-15)13-17-8-10-19(11-9-17)23-22(28)29-14-18-6-4-3-5-7-18/h3-11H,12-14H2,1-2H3,(H,23,28)(H,26,27).
What are the key properties of 2-[3,5-dimethyl-1-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid?
2-[3,5-dimethyl-1-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid has a molecular weight of 393.44 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-1-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid is sourced from PubChem (CID 58071822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).