N-[1-[4-[7-(chloromethyl)-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]butyl]-3-methyl-2H-benzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide

C35H43ClN10O2 — CID 155168034

IUPACN-[1-[4-[7-(chloromethyl)-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]butyl]-3-methyl-2H-benzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide
SMILESCCn1nc(C)cc1C(=O)/N=c1\n(C)c2cccc(CCl)c2n1CCCCN1c2ccccc2N(C)C1NC(=O)c1cc(C)nn1CC
InChIInChI=1S/C35H43ClN10O2/c1-7-45-29(20-23(3)39-45)32(47)37-34-41(5)26-15-9-10-16-27(26)43(34)18-11-12-19-44-31-25(22-36)14-13-17-28(31)42(6)35(44)38-33(48)30-21-24(4)40-46(30)8-2/h9-10,13-17,20-21,34H,7-8,11-12,18-19,22H2,1-6H3,(H,37,47)/b38-35+
InChIKeyMPTOBTUXDZVSQD-OBEQGSJMSA-N
MW671.25 g/mol
LogP4.96
Rot. Bonds11

About N-[1-[4-[7-(chloromethyl)-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]butyl]-3-methyl-2H-benzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide

N-[1-[4-[7-(chloromethyl)-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]butyl]-3-methyl-2H-benzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide (PubChem CID 155168034) has the molecular formula C35H43ClN10O2 and a molecular weight of 671.25 g/mol. Its IUPAC name is N-[1-[4-[7-(chloromethyl)-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]butyl]-3-methyl-2H-benzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[4-[7-(chloromethyl)-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]butyl]-3-methyl-2H-benzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide
PubChem CID155168034
Molecular FormulaC35H43ClN10O2
Molecular Weight671.25 g/mol
Exact Mass670.33
IUPAC NameN-[1-[4-[7-(chloromethyl)-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]butyl]-3-methyl-2H-benzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide
SMILESCCn1nc(C)cc1C(=O)/N=c1\n(C)c2cccc(CCl)c2n1CCCCN1c2ccccc2N(C)C1NC(=O)c1cc(C)nn1CC
InChIInChI=1S/C35H43ClN10O2/c1-7-45-29(20-23(3)39-45)32(47)37-34-41(5)26-15-9-10-16-27(26)43(34)18-11-12-19-44-31-25(22-36)14-13-17-28(31)42(6)35(44)38-33(48)30-21-24(4)40-46(30)8-2/h9-10,13-17,20-21,34H,7-8,11-12,18-19,22H2,1-6H3,(H,37,47)/b38-35+
InChIKeyMPTOBTUXDZVSQD-OBEQGSJMSA-N
XLogP4.96
TPSA110.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.25
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[7-(chloromethyl)-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]butyl]-3-methyl-2H-benzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide?
The IUPAC name of N-[1-[4-[7-(chloromethyl)-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]butyl]-3-methyl-2H-benzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide (CID 155168034) is N-[1-[4-[7-(chloromethyl)-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]butyl]-3-methyl-2H-benzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[1-[4-[7-(chloromethyl)-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]butyl]-3-methyl-2H-benzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[1-[4-[7-(chloromethyl)-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]butyl]-3-methyl-2H-benzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide is CCn1nc(C)cc1C(=O)/N=c1\n(C)c2cccc(CCl)c2n1CCCCN1c2ccccc2N(C)C1NC(=O)c1cc(C)nn1CC.
What is the InChIKey of N-[1-[4-[7-(chloromethyl)-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]butyl]-3-methyl-2H-benzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide?
The InChIKey is MPTOBTUXDZVSQD-OBEQGSJMSA-N. The full InChI is InChI=1S/C35H43ClN10O2/c1-7-45-29(20-23(3)39-45)32(47)37-34-41(5)26-15-9-10-16-27(26)43(34)18-11-12-19-44-31-25(22-36)14-13-17-28(31)42(6)35(44)38-33(48)30-21-24(4)40-46(30)8-2/h9-10,13-17,20-21,34H,7-8,11-12,18-19,22H2,1-6H3,(H,37,47)/b38-35+.
What are the key properties of N-[1-[4-[7-(chloromethyl)-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]butyl]-3-methyl-2H-benzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide?
N-[1-[4-[7-(chloromethyl)-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]butyl]-3-methyl-2H-benzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide has a molecular weight of 671.25 g/mol, XLogP of 4.96, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[7-(chloromethyl)-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]butyl]-3-methyl-2H-benzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 155168034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).