N-[[1-[(5-bromo-3-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-2-amine

C15H21BrN4 — CID 104801141

IUPACN-[[1-[(5-bromo-3-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-2-amine
SMILESCc1nn(Cc2cncc(Br)c2)c(C)c1CNC(C)C
InChIInChI=1S/C15H21BrN4/c1-10(2)18-8-15-11(3)19-20(12(15)4)9-13-5-14(16)7-17-6-13/h5-7,10,18H,8-9H2,1-4H3
InChIKeyKKJBYKITPXKQLO-UHFFFAOYSA-N
MW337.27 g/mol
LogP3.20
Rot. Bonds5

About N-[[1-[(5-bromo-3-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-2-amine

N-[[1-[(5-bromo-3-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-2-amine (PubChem CID 104801141) has the molecular formula C15H21BrN4 and a molecular weight of 337.27 g/mol. Its IUPAC name is N-[[1-[(5-bromo-3-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-[(5-bromo-3-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-2-amine
PubChem CID104801141
Molecular FormulaC15H21BrN4
Molecular Weight337.27 g/mol
Exact Mass336.09
IUPAC NameN-[[1-[(5-bromo-3-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-2-amine
SMILESCc1nn(Cc2cncc(Br)c2)c(C)c1CNC(C)C
InChIInChI=1S/C15H21BrN4/c1-10(2)18-8-15-11(3)19-20(12(15)4)9-13-5-14(16)7-17-6-13/h5-7,10,18H,8-9H2,1-4H3
InChIKeyKKJBYKITPXKQLO-UHFFFAOYSA-N
XLogP3.20
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.27
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3,5-dimethyl-1-[(5-methyl-3-pyridinyl)methyl]pyrazol-4-yl]methyl]propan-2-amine
CID 102877955
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]propan-2-amine;hydrochloride
CID 75530696
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-5-bromopyridine-3-carboxamide
CID 8943431
N-[[1-[(5-bromo-3-pyridinyl)methyl]triazol-4-yl]methyl]propan-2-amine
CID 104813415
1-[1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 43647688
N-[[1-[(5-chloro-1-methylimidazol-2-yl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-2-amine
CID 43647958
N-[[3,5-dimethyl-1-(1,2,4-oxadiazol-3-ylmethyl)pyrazol-4-yl]methyl]propan-2-amine
CID 43648011
N-[[1-[(4-chloro-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-2-amine
CID 114851493
N-[[1-(2-fluoroethyl)-3,5-dimethylpyrazol-4-yl]methyl]propan-2-amine
CID 80693701
N-[[3,5-dimethyl-1-[(3-methyl-2-pyridinyl)methyl]pyrazol-4-yl]methyl]propan-2-amine
CID 115982259
N-[[1-[(5-chlorothiophen-2-yl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-2-amine
CID 43647937
N-[[3,5-dimethyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrazol-4-yl]methyl]propan-2-amine
CID 43648009

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(5-bromo-3-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[1-[(5-bromo-3-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-2-amine (CID 104801141) is N-[[1-[(5-bromo-3-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-[(5-bromo-3-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-[(5-bromo-3-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-2-amine is Cc1nn(Cc2cncc(Br)c2)c(C)c1CNC(C)C.
What is the InChIKey of N-[[1-[(5-bromo-3-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-2-amine?
The InChIKey is KKJBYKITPXKQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN4/c1-10(2)18-8-15-11(3)19-20(12(15)4)9-13-5-14(16)7-17-6-13/h5-7,10,18H,8-9H2,1-4H3.
What are the key properties of N-[[1-[(5-bromo-3-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-2-amine?
N-[[1-[(5-bromo-3-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-2-amine has a molecular weight of 337.27 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(5-bromo-3-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 104801141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).