N-[3-[(1-butyl-3,5-dimethylpyrazol-4-yl)carbamoyl]phenyl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide

C24H26N6O3 — CID 21369398

IUPACN-[3-[(1-butyl-3,5-dimethylpyrazol-4-yl)carbamoyl]phenyl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide
SMILESCCCCn1nc(C)c(NC(=O)c2cccc(NC(=O)c3ccc4[nH]c(=O)[nH]c4c3)c2)c1C
InChIInChI=1S/C24H26N6O3/c1-4-5-11-30-15(3)21(14(2)29-30)28-23(32)16-7-6-8-18(12-16)25-22(31)17-9-10-19-20(13-17)27-24(33)26-19/h6-10,12-13H,4-5,11H2,1-3H3,(H,25,31)(H,28,32)(H2,26,27,33)
InChIKeyUELWLSUXERUNNB-UHFFFAOYSA-N
MW446.51 g/mol
LogP3.97
Rot. Bonds7

About N-[3-[(1-butyl-3,5-dimethylpyrazol-4-yl)carbamoyl]phenyl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide

N-[3-[(1-butyl-3,5-dimethylpyrazol-4-yl)carbamoyl]phenyl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide (PubChem CID 21369398) has the molecular formula C24H26N6O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is N-[3-[(1-butyl-3,5-dimethylpyrazol-4-yl)carbamoyl]phenyl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[(1-butyl-3,5-dimethylpyrazol-4-yl)carbamoyl]phenyl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide
PubChem CID21369398
Molecular FormulaC24H26N6O3
Molecular Weight446.51 g/mol
Exact Mass446.21
IUPAC NameN-[3-[(1-butyl-3,5-dimethylpyrazol-4-yl)carbamoyl]phenyl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide
SMILESCCCCn1nc(C)c(NC(=O)c2cccc(NC(=O)c3ccc4[nH]c(=O)[nH]c4c3)c2)c1C
InChIInChI=1S/C24H26N6O3/c1-4-5-11-30-15(3)21(14(2)29-30)28-23(32)16-7-6-8-18(12-16)25-22(31)17-9-10-19-20(13-17)27-24(33)26-19/h6-10,12-13H,4-5,11H2,1-3H3,(H,25,31)(H,28,32)(H2,26,27,33)
InChIKeyUELWLSUXERUNNB-UHFFFAOYSA-N
XLogP3.97
TPSA124.67 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(1-butyl-3,5-dimethylpyrazol-4-yl)carbamoyl]phenyl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide?
The IUPAC name of N-[3-[(1-butyl-3,5-dimethylpyrazol-4-yl)carbamoyl]phenyl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide (CID 21369398) is N-[3-[(1-butyl-3,5-dimethylpyrazol-4-yl)carbamoyl]phenyl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide.
What is the SMILES notation for N-[3-[(1-butyl-3,5-dimethylpyrazol-4-yl)carbamoyl]phenyl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide?
The canonical SMILES for N-[3-[(1-butyl-3,5-dimethylpyrazol-4-yl)carbamoyl]phenyl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide is CCCCn1nc(C)c(NC(=O)c2cccc(NC(=O)c3ccc4[nH]c(=O)[nH]c4c3)c2)c1C.
What is the InChIKey of N-[3-[(1-butyl-3,5-dimethylpyrazol-4-yl)carbamoyl]phenyl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide?
The InChIKey is UELWLSUXERUNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3/c1-4-5-11-30-15(3)21(14(2)29-30)28-23(32)16-7-6-8-18(12-16)25-22(31)17-9-10-19-20(13-17)27-24(33)26-19/h6-10,12-13H,4-5,11H2,1-3H3,(H,25,31)(H,28,32)(H2,26,27,33).
What are the key properties of N-[3-[(1-butyl-3,5-dimethylpyrazol-4-yl)carbamoyl]phenyl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide?
N-[3-[(1-butyl-3,5-dimethylpyrazol-4-yl)carbamoyl]phenyl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide has a molecular weight of 446.51 g/mol, XLogP of 3.97, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1-butyl-3,5-dimethylpyrazol-4-yl)carbamoyl]phenyl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide is sourced from PubChem (CID 21369398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).