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

C16H15N5O3 — CID 110098584

IUPAC2-[4-[[(1-methylpyrazole-4-carbonyl)amino]methyl]imidazol-1-yl]benzoic acid
SMILESCn1cc(C(=O)NCc2cn(-c3ccccc3C(=O)O)cn2)cn1
InChIInChI=1S/C16H15N5O3/c1-20-8-11(6-19-20)15(22)17-7-12-9-21(10-18-12)14-5-3-2-4-13(14)16(23)24/h2-6,8-10H,7H2,1H3,(H,17,22)(H,23,24)
InChIKeySCZBGVXFARZUSU-UHFFFAOYSA-N
MW325.33 g/mol
LogP1.23
Rot. Bonds5

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

2-[4-[[(1-methylpyrazole-4-carbonyl)amino]methyl]imidazol-1-yl]benzoic acid (PubChem CID 110098584) has the molecular formula C16H15N5O3 and a molecular weight of 325.33 g/mol. Its IUPAC name is 2-[4-[[(1-methylpyrazole-4-carbonyl)amino]methyl]imidazol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[(1-methylpyrazole-4-carbonyl)amino]methyl]imidazol-1-yl]benzoic acid
PubChem CID110098584
Molecular FormulaC16H15N5O3
Molecular Weight325.33 g/mol
Exact Mass325.12
IUPAC Name2-[4-[[(1-methylpyrazole-4-carbonyl)amino]methyl]imidazol-1-yl]benzoic acid
SMILESCn1cc(C(=O)NCc2cn(-c3ccccc3C(=O)O)cn2)cn1
InChIInChI=1S/C16H15N5O3/c1-20-8-11(6-19-20)15(22)17-7-12-9-21(10-18-12)14-5-3-2-4-13(14)16(23)24/h2-6,8-10H,7H2,1H3,(H,17,22)(H,23,24)
InChIKeySCZBGVXFARZUSU-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-3-carbonyl)amino]methyl]imidazol-1-yl]benzoic acid
CID 110098582
2-[6-[[(1-methylpyrazole-4-carbonyl)amino]methyl]-3-pyridinyl]benzoic acid
CID 110097483
2-[4-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]imidazol-1-yl]benzoic acid
CID 155983264
2-[4-(acetamidomethyl)imidazol-1-yl]-N-(1-methylpiperidin-4-yl)benzamide
CID 110121958
1-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrazole-4-carboxamide
CID 35534129
2-[4-(azepan-1-ylmethyl)imidazol-1-yl]benzoic acid
CID 110097876
2-[4-[[methyl(methylsulfonyl)amino]methyl]imidazol-1-yl]benzoic acid
CID 110098588
N-[[1-[2-(morpholine-4-carbonyl)phenyl]imidazol-4-yl]methyl]acetamide
CID 110121883
2-[4-(acetamidomethyl)imidazol-1-yl]-N-[(3R)-1-methylpiperidin-3-yl]benzamide
CID 124999503
1-methyl-N-phenacylpyrazole-4-carboxamide
CID 64991757
2-[4-(aminomethyl)imidazol-1-yl]-N-(pyridin-2-ylmethyl)benzamide
CID 110121856
2-[4-[(dimethylamino)methyl]imidazol-1-yl]-N-(pyridin-2-ylmethyl)benzamide
CID 110121857

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(1-methylpyrazole-4-carbonyl)amino]methyl]imidazol-1-yl]benzoic acid?
The IUPAC name of 2-[4-[[(1-methylpyrazole-4-carbonyl)amino]methyl]imidazol-1-yl]benzoic acid (CID 110098584) is 2-[4-[[(1-methylpyrazole-4-carbonyl)amino]methyl]imidazol-1-yl]benzoic acid.
What is the SMILES notation for 2-[4-[[(1-methylpyrazole-4-carbonyl)amino]methyl]imidazol-1-yl]benzoic acid?
The canonical SMILES for 2-[4-[[(1-methylpyrazole-4-carbonyl)amino]methyl]imidazol-1-yl]benzoic acid is Cn1cc(C(=O)NCc2cn(-c3ccccc3C(=O)O)cn2)cn1.
What is the InChIKey of 2-[4-[[(1-methylpyrazole-4-carbonyl)amino]methyl]imidazol-1-yl]benzoic acid?
The InChIKey is SCZBGVXFARZUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O3/c1-20-8-11(6-19-20)15(22)17-7-12-9-21(10-18-12)14-5-3-2-4-13(14)16(23)24/h2-6,8-10H,7H2,1H3,(H,17,22)(H,23,24).
What are the key properties of 2-[4-[[(1-methylpyrazole-4-carbonyl)amino]methyl]imidazol-1-yl]benzoic acid?
2-[4-[[(1-methylpyrazole-4-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-4-carbonyl)amino]methyl]imidazol-1-yl]benzoic acid is sourced from PubChem (CID 110098584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).