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

C19H17N7O3 — CID 11257822

IUPAC1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyrazole-4-carboxylic acid
SMILESCCNC(=O)Nc1nc2c(-n3cc(C(=O)O)cn3)cc(-c3cccnc3)cc2[nH]1
InChIInChI=1S/C19H17N7O3/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/h3-10H,2H2,1H3,(H,27,28)(H3,21,23,24,25,29)
InChIKeyCMVBEKMHRJVYEF-UHFFFAOYSA-N
MW391.39 g/mol
LogP2.65
Rot. Bonds5

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

1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyrazole-4-carboxylic acid (PubChem CID 11257822) has the molecular formula C19H17N7O3 and a molecular weight of 391.39 g/mol. Its IUPAC name is 1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyrazole-4-carboxylic acid
PubChem CID11257822
Molecular FormulaC19H17N7O3
Molecular Weight391.39 g/mol
Exact Mass391.14
IUPAC Name1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyrazole-4-carboxylic acid
SMILESCCNC(=O)Nc1nc2c(-n3cc(C(=O)O)cn3)cc(-c3cccnc3)cc2[nH]1
InChIInChI=1S/C19H17N7O3/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/h3-10H,2H2,1H3,(H,27,28)(H3,21,23,24,25,29)
InChIKeyCMVBEKMHRJVYEF-UHFFFAOYSA-N
XLogP2.65
TPSA137.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyrazole-4-carboxylic acid (CID 11257822) is 1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyrazole-4-carboxylic acid is CCNC(=O)Nc1nc2c(-n3cc(C(=O)O)cn3)cc(-c3cccnc3)cc2[nH]1.
What is the InChIKey of 1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyrazole-4-carboxylic acid?
The InChIKey is CMVBEKMHRJVYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7O3/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/h3-10H,2H2,1H3,(H,27,28)(H3,21,23,24,25,29).
What are the key properties of 1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyrazole-4-carboxylic acid?
1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyrazole-4-carboxylic acid has a molecular weight of 391.39 g/mol, XLogP of 2.65, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 11257822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).