4-[4-(1,3-benzodioxol-5-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]benzamide

C21H17N5O3 — CID 137394164

IUPAC4-[4-(1,3-benzodioxol-5-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]benzamide
SMILESCn1ccc(-c2[nH]c(-c3ccc(C(N)=O)cc3)nc2-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C21H17N5O3/c1-26-9-8-15(25-26)19-18(14-6-7-16-17(10-14)29-11-28-16)23-21(24-19)13-4-2-12(3-5-13)20(22)27/h2-10H,11H2,1H3,(H2,22,27)(H,23,24)
InChIKeyRQLXAGXQWNGOMC-UHFFFAOYSA-N
MW387.40 g/mol
LogP2.97
Rot. Bonds4

About 4-[4-(1,3-benzodioxol-5-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]benzamide

4-[4-(1,3-benzodioxol-5-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]benzamide (PubChem CID 137394164) has the molecular formula C21H17N5O3 and a molecular weight of 387.40 g/mol. Its IUPAC name is 4-[4-(1,3-benzodioxol-5-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]benzamide.

Molecular Properties

Compound Name4-[4-(1,3-benzodioxol-5-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]benzamide
PubChem CID137394164
Molecular FormulaC21H17N5O3
Molecular Weight387.40 g/mol
Exact Mass387.13
IUPAC Name4-[4-(1,3-benzodioxol-5-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]benzamide
SMILESCn1ccc(-c2[nH]c(-c3ccc(C(N)=O)cc3)nc2-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C21H17N5O3/c1-26-9-8-15(25-26)19-18(14-6-7-16-17(10-14)29-11-28-16)23-21(24-19)13-4-2-12(3-5-13)20(22)27/h2-10H,11H2,1H3,(H2,22,27)(H,23,24)
InChIKeyRQLXAGXQWNGOMC-UHFFFAOYSA-N
XLogP2.97
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-(2,3-dihydrobenzo(1,4)dioxin-6-yl)-5-pyridin-2-yl-1H-imidazol-2-yl)benzamide
CID 6419753
4-(4-(1,3-Benzodioxol-5-yl)-5-(2-pyridinyl)-1H-imidazol-2-yl)benzamide
CID 4521392
4-(4-(Benzo[d][1,3]dioxol-5-yl)-5-(pyridin-2-yl)-1H-imidazol-2-yl)benzoic acid
CID 9908131
3-((4-(benzo[d][1,3]dioxol-5-yl)-5-(6-methylpyridin-2-yl)-1H-imidazol-2-yl)methylamino)benzamide
CID 16731559
3-((4-(benzo[d][1,3]dioxol-5-yl)-5-(6-ethylpyridin-2-yl)-1H-imidazol-2-yl)methylamino)benzamide
CID 16731560
4-((4-(benzo[d][1,3]dioxol-5-yl)-5-(6-methylpyridin-2-yl)-1H-imidazol-2-yl)methylamino)benzamide
CID 16731883
4-((4-(benzo[d][1,3]dioxol-5-yl)-5-(6-ethylpyridin-2-yl)-1H-imidazol-2-yl)methylamino)benzamide
CID 16731884
4-[6-(3,4-Dimethoxyphenyl)imidazo[1,2-b]pyridazin-3-yl]benzamide
CID 25121551
5-(5-(2-(Benzo[d][1,3]dioxol-5-yl)ethyl)-1,3,4-oxadiazol-2-yl)-1H-benzo[d]imidazole
CID 58433225
3-[3-(1,3-benzodioxol-5-yl)imidazo[1,2-b]pyridazin-6-yl]-N-(2-hydroxyethyl) benzamide
CID 135316062
2-Benzo[1,3]dioxol-5-yl-N-[5-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-1-methyl-1H-pyrazol-3-yl]-acetamide
CID 135522367
(E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(3-imidazol-1-ylpropyl)prop-2-enamide
CID 5861418

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzodioxol-5-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]benzamide?
The IUPAC name of 4-[4-(1,3-benzodioxol-5-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]benzamide (CID 137394164) is 4-[4-(1,3-benzodioxol-5-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]benzamide.
What is the SMILES notation for 4-[4-(1,3-benzodioxol-5-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]benzamide?
The canonical SMILES for 4-[4-(1,3-benzodioxol-5-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]benzamide is Cn1ccc(-c2[nH]c(-c3ccc(C(N)=O)cc3)nc2-c2ccc3c(c2)OCO3)n1.
What is the InChIKey of 4-[4-(1,3-benzodioxol-5-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]benzamide?
The InChIKey is RQLXAGXQWNGOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O3/c1-26-9-8-15(25-26)19-18(14-6-7-16-17(10-14)29-11-28-16)23-21(24-19)13-4-2-12(3-5-13)20(22)27/h2-10H,11H2,1H3,(H2,22,27)(H,23,24).
What are the key properties of 4-[4-(1,3-benzodioxol-5-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]benzamide?
4-[4-(1,3-benzodioxol-5-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]benzamide has a molecular weight of 387.40 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzodioxol-5-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]benzamide is sourced from PubChem (CID 137394164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).