4-[[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]methyl]benzoic acid

C15H18N4O3 — CID 122032636

IUPAC4-[[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]methyl]benzoic acid
SMILESCN(C)C(=O)Cn1cc(NCc2ccc(C(=O)O)cc2)cn1
InChIInChI=1S/C15H18N4O3/c1-18(2)14(20)10-19-9-13(8-17-19)16-7-11-3-5-12(6-4-11)15(21)22/h3-6,8-9,16H,7,10H2,1-2H3,(H,21,22)
InChIKeyHNEBIXHNFJSQTM-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.28
Rot. Bonds6

About 4-[[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]methyl]benzoic acid

4-[[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]methyl]benzoic acid (PubChem CID 122032636) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is 4-[[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]methyl]benzoic acid
PubChem CID122032636
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC Name4-[[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]methyl]benzoic acid
SMILESCN(C)C(=O)Cn1cc(NCc2ccc(C(=O)O)cc2)cn1
InChIInChI=1S/C15H18N4O3/c1-18(2)14(20)10-19-9-13(8-17-19)16-7-11-3-5-12(6-4-11)15(21)22/h3-6,8-9,16H,7,10H2,1-2H3,(H,21,22)
InChIKeyHNEBIXHNFJSQTM-UHFFFAOYSA-N
XLogP1.28
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]methyl]benzoic acid (CID 122032636) is 4-[[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]methyl]benzoic acid is CN(C)C(=O)Cn1cc(NCc2ccc(C(=O)O)cc2)cn1.
What is the InChIKey of 4-[[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]methyl]benzoic acid?
The InChIKey is HNEBIXHNFJSQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3/c1-18(2)14(20)10-19-9-13(8-17-19)16-7-11-3-5-12(6-4-11)15(21)22/h3-6,8-9,16H,7,10H2,1-2H3,(H,21,22).
What are the key properties of 4-[[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]methyl]benzoic acid?
4-[[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]methyl]benzoic acid has a molecular weight of 302.33 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 122032636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).