N-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]-2-methylpropan-1-amine

C16H22ClN3 — CID 78810000

IUPACN-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]-2-methylpropan-1-amine
SMILESCc1nn(Cc2ccccc2)c(Cl)c1CNCC(C)C
InChIInChI=1S/C16H22ClN3/c1-12(2)9-18-10-15-13(3)19-20(16(15)17)11-14-7-5-4-6-8-14/h4-8,12,18H,9-11H2,1-3H3
InChIKeyVKYBRVRZAIEJLZ-UHFFFAOYSA-N
MW291.83 g/mol
LogP3.64
Rot. Bonds6

About N-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]-2-methylpropan-1-amine

N-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]-2-methylpropan-1-amine (PubChem CID 78810000) has the molecular formula C16H22ClN3 and a molecular weight of 291.83 g/mol. Its IUPAC name is N-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]-2-methylpropan-1-amine
PubChem CID78810000
Molecular FormulaC16H22ClN3
Molecular Weight291.83 g/mol
Exact Mass291.15
IUPAC NameN-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]-2-methylpropan-1-amine
SMILESCc1nn(Cc2ccccc2)c(Cl)c1CNCC(C)C
InChIInChI=1S/C16H22ClN3/c1-12(2)9-18-10-15-13(3)19-20(16(15)17)11-14-7-5-4-6-8-14/h4-8,12,18H,9-11H2,1-3H3
InChIKeyVKYBRVRZAIEJLZ-UHFFFAOYSA-N
XLogP3.64
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.83
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylamino]-3-methylbutan-1-ol
CID 111469653
N-[[3,5-dimethyl-1-(2-phenylethyl)pyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 62730449
N-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]-1-[4-(2-methylpropyl)morpholin-2-yl]methanamine
CID 78809630
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]pentan-2-ol
CID 111118765
1-[(2S)-2-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylamino]propyl]pyrrolidin-2-one
CID 94195068
[2-[[[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylamino]methyl]phenyl]methanol
CID 47626641
3-[[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylamino]methyl]-N-methylbenzenesulfonamide
CID 86884435
[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 8737066
N-benzyl-2-methylpropan-1-amine;ethane
CID 142079167
(1R)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(4-chlorophenyl)ethanamine
CID 27655607
1-benzyl-5-chloro-N-(2-hydroxypropyl)-3-methylpyrazole-4-carboxamide
CID 78803331
N-[[3,5-dimethyl-1-[(3-methyl-2-pyridinyl)methyl]pyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 115982265

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]-2-methylpropan-1-amine (CID 78810000) is N-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]-2-methylpropan-1-amine is Cc1nn(Cc2ccccc2)c(Cl)c1CNCC(C)C.
What is the InChIKey of N-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]-2-methylpropan-1-amine?
The InChIKey is VKYBRVRZAIEJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3/c1-12(2)9-18-10-15-13(3)19-20(16(15)17)11-14-7-5-4-6-8-14/h4-8,12,18H,9-11H2,1-3H3.
What are the key properties of N-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]-2-methylpropan-1-amine?
N-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]-2-methylpropan-1-amine has a molecular weight of 291.83 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 78810000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).