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

C21H21N7O3 — CID 11327581

IUPACethyl 1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyrazole-4-carboxylate
SMILESCCNC(=O)Nc1nc2c(-n3cc(C(=O)OCC)cn3)cc(-c3cccnc3)cc2[nH]1
InChIInChI=1S/C21H21N7O3/c1-3-23-21(30)27-20-25-16-8-14(13-6-5-7-22-10-13)9-17(18(16)26-20)28-12-15(11-24-28)19(29)31-4-2/h5-12H,3-4H2,1-2H3,(H3,23,25,26,27,30)
InChIKeyCUSPOYUOLJNQLJ-UHFFFAOYSA-N
MW419.45 g/mol
LogP3.13
Rot. Bonds6

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

ethyl 1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyrazole-4-carboxylate (PubChem CID 11327581) has the molecular formula C21H21N7O3 and a molecular weight of 419.45 g/mol. Its IUPAC name is ethyl 1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyrazole-4-carboxylate
PubChem CID11327581
Molecular FormulaC21H21N7O3
Molecular Weight419.45 g/mol
Exact Mass419.17
IUPAC Nameethyl 1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyrazole-4-carboxylate
SMILESCCNC(=O)Nc1nc2c(-n3cc(C(=O)OCC)cn3)cc(-c3cccnc3)cc2[nH]1
InChIInChI=1S/C21H21N7O3/c1-3-23-21(30)27-20-25-16-8-14(13-6-5-7-22-10-13)9-17(18(16)26-20)28-12-15(11-24-28)19(29)31-4-2/h5-12H,3-4H2,1-2H3,(H3,23,25,26,27,30)
InChIKeyCUSPOYUOLJNQLJ-UHFFFAOYSA-N
XLogP3.13
TPSA126.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyrazole-4-carboxylate (CID 11327581) is ethyl 1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyrazole-4-carboxylate is CCNC(=O)Nc1nc2c(-n3cc(C(=O)OCC)cn3)cc(-c3cccnc3)cc2[nH]1.
What is the InChIKey of ethyl 1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyrazole-4-carboxylate?
The InChIKey is CUSPOYUOLJNQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O3/c1-3-23-21(30)27-20-25-16-8-14(13-6-5-7-22-10-13)9-17(18(16)26-20)28-12-15(11-24-28)19(29)31-4-2/h5-12H,3-4H2,1-2H3,(H3,23,25,26,27,30).
What are the key properties of ethyl 1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyrazole-4-carboxylate?
ethyl 1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyrazole-4-carboxylate has a molecular weight of 419.45 g/mol, XLogP of 3.13, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 11327581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).