2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]-3,4-dihydropyrazole-4-carboxylic acid

C19H19N7O3 — CID 71033102

IUPAC2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]-3,4-dihydropyrazole-4-carboxylic acid
SMILESCCNC(=O)Nc1nc2c(N3CC(C(=O)O)C=N3)cc(-c3cccnc3)cc2[nH]1
InChIInChI=1S/C19H19N7O3/c1-2-21-19(29)25-18-23-14-6-12(11-4-3-5-20-8-11)7-15(16(14)24-18)26-10-13(9-22-26)17(27)28/h3-9,13H,2,10H2,1H3,(H,27,28)(H3,21,23,24,25,29)
InChIKeyHJAJVKIRKHYDKB-UHFFFAOYSA-N
MW393.41 g/mol
LogP2.27
Rot. Bonds5

About 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]-3,4-dihydropyrazole-4-carboxylic acid

2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]-3,4-dihydropyrazole-4-carboxylic acid (PubChem CID 71033102) has the molecular formula C19H19N7O3 and a molecular weight of 393.41 g/mol. Its IUPAC name is 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]-3,4-dihydropyrazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]-3,4-dihydropyrazole-4-carboxylic acid
PubChem CID71033102
Molecular FormulaC19H19N7O3
Molecular Weight393.41 g/mol
Exact Mass393.15
IUPAC Name2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]-3,4-dihydropyrazole-4-carboxylic acid
SMILESCCNC(=O)Nc1nc2c(N3CC(C(=O)O)C=N3)cc(-c3cccnc3)cc2[nH]1
InChIInChI=1S/C19H19N7O3/c1-2-21-19(29)25-18-23-14-6-12(11-4-3-5-20-8-11)7-15(16(14)24-18)26-10-13(9-22-26)17(27)28/h3-9,13H,2,10H2,1H3,(H,27,28)(H3,21,23,24,25,29)
InChIKeyHJAJVKIRKHYDKB-UHFFFAOYSA-N
XLogP2.27
TPSA135.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]-3,4-dihydropyrazole-4-carboxylic acid with MolForge

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Related Compounds

CID 89324885
CID 89324885
1-(4-cyano-6-pyridin-3-yl-1H-benzimidazol-2-yl)-3-ethylurea
CID 21366055
1-ethyl-3-(4-phenylmethoxy-6-pyridin-3-yl-1H-benzimidazol-2-yl)urea
CID 21366049
1-cyclopropyl-3-[4-(3,4-dihydropyrazol-2-yl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea
CID 70672008
1-[4-(C-cyclopropyl-N-ethoxycarbonimidoyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea
CID 90785547
1-ethyl-3-[4-(1-ethylimidazole-2-carbonyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea
CID 10318992
1-ethyl-3-[4-(3-methyl-1λ3-ioda-3-azacyclohexa-1,4-dien-5-yl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea
CID 163790450
1-ethyl-3-(4-imidazo[1,2-a]pyridin-2-yl-6-pyridin-3-yl-1H-benzimidazol-2-yl)urea
CID 71232480
CID 89325071
CID 89325071
1-ethyl-3-[4-[3-(2-methoxyethoxy)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea
CID 44601215
1-ethyl-3-(5-fluoro-4-propanoyl-6-pyridin-3-yl-1H-benzimidazol-2-yl)urea
CID 58241391
1-[4-(3,4-dihydropyrazol-2-yl)-6-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-benzimidazol-2-yl]-3-ethylurea
CID 67764892

Frequently Asked Questions

What is the IUPAC name of 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]-3,4-dihydropyrazole-4-carboxylic acid?
The IUPAC name of 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]-3,4-dihydropyrazole-4-carboxylic acid (CID 71033102) is 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]-3,4-dihydropyrazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]-3,4-dihydropyrazole-4-carboxylic acid?
The canonical SMILES for 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]-3,4-dihydropyrazole-4-carboxylic acid is CCNC(=O)Nc1nc2c(N3CC(C(=O)O)C=N3)cc(-c3cccnc3)cc2[nH]1.
What is the InChIKey of 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]-3,4-dihydropyrazole-4-carboxylic acid?
The InChIKey is HJAJVKIRKHYDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O3/c1-2-21-19(29)25-18-23-14-6-12(11-4-3-5-20-8-11)7-15(16(14)24-18)26-10-13(9-22-26)17(27)28/h3-9,13H,2,10H2,1H3,(H,27,28)(H3,21,23,24,25,29).
What are the key properties of 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]-3,4-dihydropyrazole-4-carboxylic acid?
2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]-3,4-dihydropyrazole-4-carboxylic acid has a molecular weight of 393.41 g/mol, XLogP of 2.27, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]-3,4-dihydropyrazole-4-carboxylic acid is sourced from PubChem (CID 71033102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).