2-[3-[1-(1-methylpyrazol-4-yl)ethylamino]-3-oxopropyl]benzoic acid

C16H19N3O3 — CID 120550055

IUPAC2-[3-[1-(1-methylpyrazol-4-yl)ethylamino]-3-oxopropyl]benzoic acid
SMILESCC(NC(=O)CCc1ccccc1C(=O)O)c1cnn(C)c1
InChIInChI=1S/C16H19N3O3/c1-11(13-9-17-19(2)10-13)18-15(20)8-7-12-5-3-4-6-14(12)16(21)22/h3-6,9-11H,7-8H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyWISOLMHTRDCHSY-UHFFFAOYSA-N
MW301.35 g/mol
LogP1.93
Rot. Bonds6

About 2-[3-[1-(1-methylpyrazol-4-yl)ethylamino]-3-oxopropyl]benzoic acid

2-[3-[1-(1-methylpyrazol-4-yl)ethylamino]-3-oxopropyl]benzoic acid (PubChem CID 120550055) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 2-[3-[1-(1-methylpyrazol-4-yl)ethylamino]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name2-[3-[1-(1-methylpyrazol-4-yl)ethylamino]-3-oxopropyl]benzoic acid
PubChem CID120550055
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name2-[3-[1-(1-methylpyrazol-4-yl)ethylamino]-3-oxopropyl]benzoic acid
SMILESCC(NC(=O)CCc1ccccc1C(=O)O)c1cnn(C)c1
InChIInChI=1S/C16H19N3O3/c1-11(13-9-17-19(2)10-13)18-15(20)8-7-12-5-3-4-6-14(12)16(21)22/h3-6,9-11H,7-8H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyWISOLMHTRDCHSY-UHFFFAOYSA-N
XLogP1.93
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-3-pyridin-2-ylpropanamide
CID 124567895
2-[3-(4-methylpentan-2-ylamino)-3-oxopropyl]benzoic acid
CID 120550293
3-amino-2-methyl-N-[1-(1-methylpyrazol-4-yl)ethyl]-3-phenylpropanamide
CID 119781515
3,3-dimethyl-N-[1-(1-methylpyrazol-4-yl)ethyl]butanamide
CID 45147216
2-methoxy-N-[1-(1-methylpyrazol-4-yl)ethyl]acetamide
CID 110470530
N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide
CID 97347944
2-[3-oxo-3-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]propyl]benzoic acid
CID 57078839
2-[3-[[1-methoxy-1-(4-methoxyphenyl)propan-2-yl]amino]-3-oxopropyl]benzoic acid
CID 120552490
1-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-3-[(2-propan-2-yloxyphenyl)methyl]urea
CID 96518471
2-benzo[e][1]benzofuran-2-yl-N-[1-(1-methylpyrazol-4-yl)ethyl]acetamide
CID 75388015
3-chloro-2-methyl-N-[1-(1-methylpyrazol-4-yl)ethyl]benzamide
CID 110473486
4-(azepan-1-yl)-4-oxo-N-[(1S)-1-(1-phenylpyrazol-4-yl)ethyl]butanamide
CID 99983340

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(1-methylpyrazol-4-yl)ethylamino]-3-oxopropyl]benzoic acid?
The IUPAC name of 2-[3-[1-(1-methylpyrazol-4-yl)ethylamino]-3-oxopropyl]benzoic acid (CID 120550055) is 2-[3-[1-(1-methylpyrazol-4-yl)ethylamino]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 2-[3-[1-(1-methylpyrazol-4-yl)ethylamino]-3-oxopropyl]benzoic acid?
The canonical SMILES for 2-[3-[1-(1-methylpyrazol-4-yl)ethylamino]-3-oxopropyl]benzoic acid is CC(NC(=O)CCc1ccccc1C(=O)O)c1cnn(C)c1.
What is the InChIKey of 2-[3-[1-(1-methylpyrazol-4-yl)ethylamino]-3-oxopropyl]benzoic acid?
The InChIKey is WISOLMHTRDCHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-11(13-9-17-19(2)10-13)18-15(20)8-7-12-5-3-4-6-14(12)16(21)22/h3-6,9-11H,7-8H2,1-2H3,(H,18,20)(H,21,22).
What are the key properties of 2-[3-[1-(1-methylpyrazol-4-yl)ethylamino]-3-oxopropyl]benzoic acid?
2-[3-[1-(1-methylpyrazol-4-yl)ethylamino]-3-oxopropyl]benzoic acid has a molecular weight of 301.35 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(1-methylpyrazol-4-yl)ethylamino]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 120550055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).