N,N'-bis(1-benzylpyrazol-3-yl)-3-methylhexanediamide

C27H30N6O2 — CID 112837683

IUPACN,N'-bis(1-benzylpyrazol-3-yl)-3-methylhexanediamide
SMILESCC(CCC(=O)Nc1ccn(Cc2ccccc2)n1)CC(=O)Nc1ccn(Cc2ccccc2)n1
InChIInChI=1S/C27H30N6O2/c1-21(18-27(35)29-25-15-17-33(31-25)20-23-10-6-3-7-11-23)12-13-26(34)28-24-14-16-32(30-24)19-22-8-4-2-5-9-22/h2-11,14-17,21H,12-13,18-20H2,1H3,(H,28,30,34)(H,29,31,35)
InChIKeyCFVGNZIHLMUYCR-UHFFFAOYSA-N
MW470.58 g/mol
LogP4.56
Rot. Bonds11

About N,N'-bis(1-benzylpyrazol-3-yl)-3-methylhexanediamide

N,N'-bis(1-benzylpyrazol-3-yl)-3-methylhexanediamide (PubChem CID 112837683) has the molecular formula C27H30N6O2 and a molecular weight of 470.58 g/mol. Its IUPAC name is N,N'-bis(1-benzylpyrazol-3-yl)-3-methylhexanediamide.

Molecular Properties

Compound NameN,N'-bis(1-benzylpyrazol-3-yl)-3-methylhexanediamide
PubChem CID112837683
Molecular FormulaC27H30N6O2
Molecular Weight470.58 g/mol
Exact Mass470.24
IUPAC NameN,N'-bis(1-benzylpyrazol-3-yl)-3-methylhexanediamide
SMILESCC(CCC(=O)Nc1ccn(Cc2ccccc2)n1)CC(=O)Nc1ccn(Cc2ccccc2)n1
InChIInChI=1S/C27H30N6O2/c1-21(18-27(35)29-25-15-17-33(31-25)20-23-10-6-3-7-11-23)12-13-26(34)28-24-14-16-32(30-24)19-22-8-4-2-5-9-22/h2-11,14-17,21H,12-13,18-20H2,1H3,(H,28,30,34)(H,29,31,35)
InChIKeyCFVGNZIHLMUYCR-UHFFFAOYSA-N
XLogP4.56
TPSA93.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-phenylpropanamide
CID 19283649
N-(1-benzylpyrazol-3-yl)-3-(5-ethylfuran-2-yl)propanamide
CID 126420955
N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-phenylpropanamide
CID 19403070
N-[2-[(1-benzylpyrazol-3-yl)amino]-2-oxoethyl]benzamide
CID 47066196
N-(1-benzylpyrazol-3-yl)-3-(4-bromo-5-methylpyrazol-1-yl)propanamide
CID 19286226
N-(1-benzylpyrazol-3-yl)-4-ethylbenzamide
CID 19286300
N-(1-benzylpyrazol-3-yl)-2-(4-chloro-3-methylpyrazol-1-yl)acetamide
CID 4773521
N-(1-benzylpyrazol-3-yl)-4-(2,5-dimethylthiophen-3-yl)butanamide
CID 126421675
3-(1-benzylpyrazol-3-yl)-1-(1-cyclopropylethyl)-1-methylurea
CID 75493458
3-(1-benzylpyrazol-3-yl)-1-(2-hydroxyethyl)-1-methylurea
CID 111453132
N-(1-benzylpyrazol-3-yl)-2-(4-bromopyrazol-1-yl)propanamide
CID 19286317
1-(1-benzylpyrazol-3-yl)-3-[(1S)-2-hydroxy-1-phenylethyl]urea
CID 111103626

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(1-benzylpyrazol-3-yl)-3-methylhexanediamide?
The IUPAC name of N,N'-bis(1-benzylpyrazol-3-yl)-3-methylhexanediamide (CID 112837683) is N,N'-bis(1-benzylpyrazol-3-yl)-3-methylhexanediamide.
What is the SMILES notation for N,N'-bis(1-benzylpyrazol-3-yl)-3-methylhexanediamide?
The canonical SMILES for N,N'-bis(1-benzylpyrazol-3-yl)-3-methylhexanediamide is CC(CCC(=O)Nc1ccn(Cc2ccccc2)n1)CC(=O)Nc1ccn(Cc2ccccc2)n1.
What is the InChIKey of N,N'-bis(1-benzylpyrazol-3-yl)-3-methylhexanediamide?
The InChIKey is CFVGNZIHLMUYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O2/c1-21(18-27(35)29-25-15-17-33(31-25)20-23-10-6-3-7-11-23)12-13-26(34)28-24-14-16-32(30-24)19-22-8-4-2-5-9-22/h2-11,14-17,21H,12-13,18-20H2,1H3,(H,28,30,34)(H,29,31,35).
What are the key properties of N,N'-bis(1-benzylpyrazol-3-yl)-3-methylhexanediamide?
N,N'-bis(1-benzylpyrazol-3-yl)-3-methylhexanediamide has a molecular weight of 470.58 g/mol, XLogP of 4.56, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(1-benzylpyrazol-3-yl)-3-methylhexanediamide is sourced from PubChem (CID 112837683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).