N-[3-[[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]methyl]phenyl]-2-chlorobenzamide

C27H27ClN4O — CID 26690994

IUPACN-[3-[[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]methyl]phenyl]-2-chlorobenzamide
SMILESCc1nn(Cc2ccccc2)c(C)c1CNCc1cccc(NC(=O)c2ccccc2Cl)c1
InChIInChI=1S/C27H27ClN4O/c1-19-25(20(2)32(31-19)18-21-9-4-3-5-10-21)17-29-16-22-11-8-12-23(15-22)30-27(33)24-13-6-7-14-26(24)28/h3-15,29H,16-18H2,1-2H3,(H,30,33)
InChIKeyQPIXYPRTIKETAS-UHFFFAOYSA-N
MW458.99 g/mol
LogP5.74
Rot. Bonds8

About N-[3-[[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]methyl]phenyl]-2-chlorobenzamide

N-[3-[[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]methyl]phenyl]-2-chlorobenzamide (PubChem CID 26690994) has the molecular formula C27H27ClN4O and a molecular weight of 458.99 g/mol. Its IUPAC name is N-[3-[[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]methyl]phenyl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[3-[[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]methyl]phenyl]-2-chlorobenzamide
PubChem CID26690994
Molecular FormulaC27H27ClN4O
Molecular Weight458.99 g/mol
Exact Mass458.19
IUPAC NameN-[3-[[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]methyl]phenyl]-2-chlorobenzamide
SMILESCc1nn(Cc2ccccc2)c(C)c1CNCc1cccc(NC(=O)c2ccccc2Cl)c1
InChIInChI=1S/C27H27ClN4O/c1-19-25(20(2)32(31-19)18-21-9-4-3-5-10-21)17-29-16-22-11-8-12-23(15-22)30-27(33)24-13-6-7-14-26(24)28/h3-15,29H,16-18H2,1-2H3,(H,30,33)
InChIKeyQPIXYPRTIKETAS-UHFFFAOYSA-N
XLogP5.74
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.99
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 18532508
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(3-nitrophenyl)urea
CID 27870291
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4-chlorophenyl)urea
CID 27870285
1-benzyl-N-[3-(carbamoylamino)phenyl]-3,5-dimethylpyrazole-4-carboxamide
CID 55539291
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4,5-dichloro-1H-pyrrole-2-carboxamide
CID 31312075
2,3-dichloro-N-[3-(methylaminomethyl)phenyl]benzamide
CID 43601974
1-benzyl-5-chloro-N-(3-fluorophenyl)-3-methylpyrazole-4-carboxamide
CID 9042502
1-benzyl-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide
CID 34463265
2-[4-[[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]methyl]phenoxy]acetamide
CID 35603276
2-chloro-N-[3-[(3-ethoxypropylamino)methyl]phenyl]benzamide
CID 27654549
1-benzyl-N-(3-cyanophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 9269723
N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-4-chloro-1-methylpyrazole-3-carboxamide
CID 19263670

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]methyl]phenyl]-2-chlorobenzamide?
The IUPAC name of N-[3-[[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]methyl]phenyl]-2-chlorobenzamide (CID 26690994) is N-[3-[[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]methyl]phenyl]-2-chlorobenzamide.
What is the SMILES notation for N-[3-[[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]methyl]phenyl]-2-chlorobenzamide?
The canonical SMILES for N-[3-[[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]methyl]phenyl]-2-chlorobenzamide is Cc1nn(Cc2ccccc2)c(C)c1CNCc1cccc(NC(=O)c2ccccc2Cl)c1.
What is the InChIKey of N-[3-[[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]methyl]phenyl]-2-chlorobenzamide?
The InChIKey is QPIXYPRTIKETAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O/c1-19-25(20(2)32(31-19)18-21-9-4-3-5-10-21)17-29-16-22-11-8-12-23(15-22)30-27(33)24-13-6-7-14-26(24)28/h3-15,29H,16-18H2,1-2H3,(H,30,33).
What are the key properties of N-[3-[[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]methyl]phenyl]-2-chlorobenzamide?
N-[3-[[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]methyl]phenyl]-2-chlorobenzamide has a molecular weight of 458.99 g/mol, XLogP of 5.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]methyl]phenyl]-2-chlorobenzamide is sourced from PubChem (CID 26690994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).