2-[4-[[(1-methylpyrazole-3-carbonyl)amino]methyl]imidazol-1-yl]benzoic acid

C16H15N5O3 — CID 110098582

IUPAC2-[4-[[(1-methylpyrazole-3-carbonyl)amino]methyl]imidazol-1-yl]benzoic acid
SMILESCn1ccc(C(=O)NCc2cn(-c3ccccc3C(=O)O)cn2)n1
InChIInChI=1S/C16H15N5O3/c1-20-7-6-13(19-20)15(22)17-8-11-9-21(10-18-11)14-5-3-2-4-12(14)16(23)24/h2-7,9-10H,8H2,1H3,(H,17,22)(H,23,24)
InChIKeyGPCAFHUQQUEUJR-UHFFFAOYSA-N
MW325.33 g/mol
LogP1.23
Rot. Bonds5

About 2-[4-[[(1-methylpyrazole-3-carbonyl)amino]methyl]imidazol-1-yl]benzoic acid

2-[4-[[(1-methylpyrazole-3-carbonyl)amino]methyl]imidazol-1-yl]benzoic acid (PubChem CID 110098582) has the molecular formula C16H15N5O3 and a molecular weight of 325.33 g/mol. Its IUPAC name is 2-[4-[[(1-methylpyrazole-3-carbonyl)amino]methyl]imidazol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[(1-methylpyrazole-3-carbonyl)amino]methyl]imidazol-1-yl]benzoic acid
PubChem CID110098582
Molecular FormulaC16H15N5O3
Molecular Weight325.33 g/mol
Exact Mass325.12
IUPAC Name2-[4-[[(1-methylpyrazole-3-carbonyl)amino]methyl]imidazol-1-yl]benzoic acid
SMILESCn1ccc(C(=O)NCc2cn(-c3ccccc3C(=O)O)cn2)n1
InChIInChI=1S/C16H15N5O3/c1-20-7-6-13(19-20)15(22)17-8-11-9-21(10-18-11)14-5-3-2-4-12(14)16(23)24/h2-7,9-10H,8H2,1H3,(H,17,22)(H,23,24)
InChIKeyGPCAFHUQQUEUJR-UHFFFAOYSA-N
XLogP1.23
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[[(1-methylpyrazole-4-carbonyl)amino]methyl]imidazol-1-yl]benzoic acid
CID 110098584
2-[4-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]imidazol-1-yl]benzoic acid
CID 155983264
2-[4-[(dimethylamino)methyl]imidazol-1-yl]-N-(pyridin-2-ylmethyl)benzamide
CID 110121857
2-[4-[[methyl(methylsulfonyl)amino]methyl]imidazol-1-yl]benzoic acid
CID 110098588
2-[4-(acetamidomethyl)imidazol-1-yl]-N-(1-methylpiperidin-4-yl)benzamide
CID 110121958
2-[4-(aminomethyl)imidazol-1-yl]-N-(pyridin-2-ylmethyl)benzamide
CID 110121856
2-[4-[(dimethylamino)methyl]imidazol-1-yl]-N-[(2-methylpyrazol-3-yl)methyl]benzamide
CID 110121961
2-[4-[[(3R)-3-(dimethylcarbamoyl)pyrrolidin-1-yl]methyl]imidazol-1-yl]benzoic acid
CID 124957453
2-[4-[[3-(dimethylcarbamoyl)pyrrolidin-1-yl]methyl]imidazol-1-yl]benzoic acid
CID 110097858
2-[4-(azepan-1-ylmethyl)imidazol-1-yl]benzoic acid
CID 110097876
2-[4-(acetamidomethyl)imidazol-1-yl]-N-[(3R)-1-methylpiperidin-3-yl]benzamide
CID 124999503
N-[[1-[2-(morpholine-4-carbonyl)phenyl]imidazol-4-yl]methyl]acetamide
CID 110121883

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(1-methylpyrazole-3-carbonyl)amino]methyl]imidazol-1-yl]benzoic acid?
The IUPAC name of 2-[4-[[(1-methylpyrazole-3-carbonyl)amino]methyl]imidazol-1-yl]benzoic acid (CID 110098582) is 2-[4-[[(1-methylpyrazole-3-carbonyl)amino]methyl]imidazol-1-yl]benzoic acid.
What is the SMILES notation for 2-[4-[[(1-methylpyrazole-3-carbonyl)amino]methyl]imidazol-1-yl]benzoic acid?
The canonical SMILES for 2-[4-[[(1-methylpyrazole-3-carbonyl)amino]methyl]imidazol-1-yl]benzoic acid is Cn1ccc(C(=O)NCc2cn(-c3ccccc3C(=O)O)cn2)n1.
What is the InChIKey of 2-[4-[[(1-methylpyrazole-3-carbonyl)amino]methyl]imidazol-1-yl]benzoic acid?
The InChIKey is GPCAFHUQQUEUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O3/c1-20-7-6-13(19-20)15(22)17-8-11-9-21(10-18-11)14-5-3-2-4-12(14)16(23)24/h2-7,9-10H,8H2,1H3,(H,17,22)(H,23,24).
What are the key properties of 2-[4-[[(1-methylpyrazole-3-carbonyl)amino]methyl]imidazol-1-yl]benzoic acid?
2-[4-[[(1-methylpyrazole-3-carbonyl)amino]methyl]imidazol-1-yl]benzoic acid has a molecular weight of 325.33 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(1-methylpyrazole-3-carbonyl)amino]methyl]imidazol-1-yl]benzoic acid is sourced from PubChem (CID 110098582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).