2-ethyl-N-[1-[(E)-4-[2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-4-(hydroxymethyl)-3-methylbenzimidazol-1-yl]but-2-enyl]-3-methylbenzimidazol-2-ylidene]-5-methylpyrazole-3-carboxamide

C35H40N10O3 — CID 155167892

IUPAC2-ethyl-N-[1-[(E)-4-[2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-4-(hydroxymethyl)-3-methylbenzimidazol-1-yl]but-2-enyl]-3-methylbenzimidazol-2-ylidene]-5-methylpyrazole-3-carboxamide
SMILESCCn1nc(C)cc1C(=O)/N=c1/n(C)c2c(CO)cccc2n1C/C=C/Cn1/c(=N/C(=O)c2cc(C)nn2CC)n(C)c2ccccc21
InChIInChI=1S/C35H40N10O3/c1-7-44-29(20-23(3)38-44)32(47)36-34-40(5)26-15-9-10-16-27(26)42(34)18-11-12-19-43-28-17-13-14-25(22-46)31(28)41(6)35(43)37-33(48)30-21-24(4)39-45(30)8-2/h9-17,20-21,46H,7-8,18-19,22H2,1-6H3/b12-11+,36-34+,37-35-
InChIKeyVYFHTDVQVBDZSD-OPKSSRNHSA-N
MW648.77 g/mol
LogP3.55
Rot. Bonds9

About 2-ethyl-N-[1-[(E)-4-[2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-4-(hydroxymethyl)-3-methylbenzimidazol-1-yl]but-2-enyl]-3-methylbenzimidazol-2-ylidene]-5-methylpyrazole-3-carboxamide

2-ethyl-N-[1-[(E)-4-[2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-4-(hydroxymethyl)-3-methylbenzimidazol-1-yl]but-2-enyl]-3-methylbenzimidazol-2-ylidene]-5-methylpyrazole-3-carboxamide (PubChem CID 155167892) has the molecular formula C35H40N10O3 and a molecular weight of 648.77 g/mol. Its IUPAC name is 2-ethyl-N-[1-[(E)-4-[2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-4-(hydroxymethyl)-3-methylbenzimidazol-1-yl]but-2-enyl]-3-methylbenzimidazol-2-ylidene]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name2-ethyl-N-[1-[(E)-4-[2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-4-(hydroxymethyl)-3-methylbenzimidazol-1-yl]but-2-enyl]-3-methylbenzimidazol-2-ylidene]-5-methylpyrazole-3-carboxamide
PubChem CID155167892
Molecular FormulaC35H40N10O3
Molecular Weight648.77 g/mol
Exact Mass648.33
IUPAC Name2-ethyl-N-[1-[(E)-4-[2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-4-(hydroxymethyl)-3-methylbenzimidazol-1-yl]but-2-enyl]-3-methylbenzimidazol-2-ylidene]-5-methylpyrazole-3-carboxamide
SMILESCCn1nc(C)cc1C(=O)/N=c1/n(C)c2c(CO)cccc2n1C/C=C/Cn1/c(=N/C(=O)c2cc(C)nn2CC)n(C)c2ccccc21
InChIInChI=1S/C35H40N10O3/c1-7-44-29(20-23(3)38-44)32(47)36-34-40(5)26-15-9-10-16-27(26)42(34)18-11-12-19-43-28-17-13-14-25(22-46)31(28)41(6)35(43)37-33(48)30-21-24(4)39-45(30)8-2/h9-17,20-21,46H,7-8,18-19,22H2,1-6H3/b12-11+,36-34+,37-35-
InChIKeyVYFHTDVQVBDZSD-OPKSSRNHSA-N
XLogP3.55
TPSA134.45 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.77
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[1-[(E)-4-[2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-4-(hydroxymethyl)-3-methylbenzimidazol-1-yl]but-2-enyl]-3-methylbenzimidazol-2-ylidene]-5-methylpyrazole-3-carboxamide?
The IUPAC name of 2-ethyl-N-[1-[(E)-4-[2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-4-(hydroxymethyl)-3-methylbenzimidazol-1-yl]but-2-enyl]-3-methylbenzimidazol-2-ylidene]-5-methylpyrazole-3-carboxamide (CID 155167892) is 2-ethyl-N-[1-[(E)-4-[2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-4-(hydroxymethyl)-3-methylbenzimidazol-1-yl]but-2-enyl]-3-methylbenzimidazol-2-ylidene]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for 2-ethyl-N-[1-[(E)-4-[2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-4-(hydroxymethyl)-3-methylbenzimidazol-1-yl]but-2-enyl]-3-methylbenzimidazol-2-ylidene]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for 2-ethyl-N-[1-[(E)-4-[2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-4-(hydroxymethyl)-3-methylbenzimidazol-1-yl]but-2-enyl]-3-methylbenzimidazol-2-ylidene]-5-methylpyrazole-3-carboxamide is CCn1nc(C)cc1C(=O)/N=c1/n(C)c2c(CO)cccc2n1C/C=C/Cn1/c(=N/C(=O)c2cc(C)nn2CC)n(C)c2ccccc21.
What is the InChIKey of 2-ethyl-N-[1-[(E)-4-[2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-4-(hydroxymethyl)-3-methylbenzimidazol-1-yl]but-2-enyl]-3-methylbenzimidazol-2-ylidene]-5-methylpyrazole-3-carboxamide?
The InChIKey is VYFHTDVQVBDZSD-OPKSSRNHSA-N. The full InChI is InChI=1S/C35H40N10O3/c1-7-44-29(20-23(3)38-44)32(47)36-34-40(5)26-15-9-10-16-27(26)42(34)18-11-12-19-43-28-17-13-14-25(22-46)31(28)41(6)35(43)37-33(48)30-21-24(4)39-45(30)8-2/h9-17,20-21,46H,7-8,18-19,22H2,1-6H3/b12-11+,36-34+,37-35-.
What are the key properties of 2-ethyl-N-[1-[(E)-4-[2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-4-(hydroxymethyl)-3-methylbenzimidazol-1-yl]but-2-enyl]-3-methylbenzimidazol-2-ylidene]-5-methylpyrazole-3-carboxamide?
2-ethyl-N-[1-[(E)-4-[2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-4-(hydroxymethyl)-3-methylbenzimidazol-1-yl]but-2-enyl]-3-methylbenzimidazol-2-ylidene]-5-methylpyrazole-3-carboxamide has a molecular weight of 648.77 g/mol, XLogP of 3.55, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[1-[(E)-4-[2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-4-(hydroxymethyl)-3-methylbenzimidazol-1-yl]but-2-enyl]-3-methylbenzimidazol-2-ylidene]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 155167892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).