2-[1-[(4-aminophenyl)methyl]-3,5-diethylpyrazol-4-yl]acetic acid;2,2-dimethylcyclopropan-1-one

C21H29N3O3 — CID 144631431

IUPAC2-[1-[(4-aminophenyl)methyl]-3,5-diethylpyrazol-4-yl]acetic acid;2,2-dimethylcyclopropan-1-one
SMILESCC1(C)CC1=O.CCc1nn(Cc2ccc(N)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C16H21N3O2.C5H8O/c1-3-14-13(9-16(20)21)15(4-2)19(18-14)10-11-5-7-12(17)8-6-11;1-5(2)3-4(5)6/h5-8H,3-4,9-10,17H2,1-2H3,(H,20,21);3H2,1-2H3
InChIKeyMOFCPQLQGQZCFM-UHFFFAOYSA-N
MW371.48 g/mol
LogP3.25
Rot. Bonds6

About 2-[1-[(4-aminophenyl)methyl]-3,5-diethylpyrazol-4-yl]acetic acid;2,2-dimethylcyclopropan-1-one

2-[1-[(4-aminophenyl)methyl]-3,5-diethylpyrazol-4-yl]acetic acid;2,2-dimethylcyclopropan-1-one (PubChem CID 144631431) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 2-[1-[(4-aminophenyl)methyl]-3,5-diethylpyrazol-4-yl]acetic acid;2,2-dimethylcyclopropan-1-one.

Molecular Properties

Compound Name2-[1-[(4-aminophenyl)methyl]-3,5-diethylpyrazol-4-yl]acetic acid;2,2-dimethylcyclopropan-1-one
PubChem CID144631431
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name2-[1-[(4-aminophenyl)methyl]-3,5-diethylpyrazol-4-yl]acetic acid;2,2-dimethylcyclopropan-1-one
SMILESCC1(C)CC1=O.CCc1nn(Cc2ccc(N)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C16H21N3O2.C5H8O/c1-3-14-13(9-16(20)21)15(4-2)19(18-14)10-11-5-7-12(17)8-6-11;1-5(2)3-4(5)6/h5-8H,3-4,9-10,17H2,1-2H3,(H,20,21);3H2,1-2H3
InChIKeyMOFCPQLQGQZCFM-UHFFFAOYSA-N
XLogP3.25
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-aminophenyl)methyl]-3,5-diethylpyrazol-4-yl]acetic acid;2,2-dimethylcyclopropan-1-one?
The IUPAC name of 2-[1-[(4-aminophenyl)methyl]-3,5-diethylpyrazol-4-yl]acetic acid;2,2-dimethylcyclopropan-1-one (CID 144631431) is 2-[1-[(4-aminophenyl)methyl]-3,5-diethylpyrazol-4-yl]acetic acid;2,2-dimethylcyclopropan-1-one.
What is the SMILES notation for 2-[1-[(4-aminophenyl)methyl]-3,5-diethylpyrazol-4-yl]acetic acid;2,2-dimethylcyclopropan-1-one?
The canonical SMILES for 2-[1-[(4-aminophenyl)methyl]-3,5-diethylpyrazol-4-yl]acetic acid;2,2-dimethylcyclopropan-1-one is CC1(C)CC1=O.CCc1nn(Cc2ccc(N)cc2)c(CC)c1CC(=O)O.
What is the InChIKey of 2-[1-[(4-aminophenyl)methyl]-3,5-diethylpyrazol-4-yl]acetic acid;2,2-dimethylcyclopropan-1-one?
The InChIKey is MOFCPQLQGQZCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2.C5H8O/c1-3-14-13(9-16(20)21)15(4-2)19(18-14)10-11-5-7-12(17)8-6-11;1-5(2)3-4(5)6/h5-8H,3-4,9-10,17H2,1-2H3,(H,20,21);3H2,1-2H3.
What are the key properties of 2-[1-[(4-aminophenyl)methyl]-3,5-diethylpyrazol-4-yl]acetic acid;2,2-dimethylcyclopropan-1-one?
2-[1-[(4-aminophenyl)methyl]-3,5-diethylpyrazol-4-yl]acetic acid;2,2-dimethylcyclopropan-1-one has a molecular weight of 371.48 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-aminophenyl)methyl]-3,5-diethylpyrazol-4-yl]acetic acid;2,2-dimethylcyclopropan-1-one is sourced from PubChem (CID 144631431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).