N-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-1-(2-piperidin-1-yl-4-pyridinyl)methanamine

C22H25N5O2 — CID 47052497

IUPACN-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-1-(2-piperidin-1-yl-4-pyridinyl)methanamine
SMILESc1cc(CNCc2cn[nH]c2-c2ccc3c(c2)OCO3)cc(N2CCCCC2)n1
InChIInChI=1S/C22H25N5O2/c1-2-8-27(9-3-1)21-10-16(6-7-24-21)12-23-13-18-14-25-26-22(18)17-4-5-19-20(11-17)29-15-28-19/h4-7,10-11,14,23H,1-3,8-9,12-13,15H2,(H,25,26)
InChIKeyJTQRHBLSMHGLGL-UHFFFAOYSA-N
MW391.48 g/mol
LogP3.48
Rot. Bonds6

About N-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-1-(2-piperidin-1-yl-4-pyridinyl)methanamine

N-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-1-(2-piperidin-1-yl-4-pyridinyl)methanamine (PubChem CID 47052497) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is N-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-1-(2-piperidin-1-yl-4-pyridinyl)methanamine.

Molecular Properties

Compound NameN-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-1-(2-piperidin-1-yl-4-pyridinyl)methanamine
PubChem CID47052497
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC NameN-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-1-(2-piperidin-1-yl-4-pyridinyl)methanamine
SMILESc1cc(CNCc2cn[nH]c2-c2ccc3c(c2)OCO3)cc(N2CCCCC2)n1
InChIInChI=1S/C22H25N5O2/c1-2-8-27(9-3-1)21-10-16(6-7-24-21)12-23-13-18-14-25-26-22(18)17-4-5-19-20(11-17)29-15-28-19/h4-7,10-11,14,23H,1-3,8-9,12-13,15H2,(H,25,26)
InChIKeyJTQRHBLSMHGLGL-UHFFFAOYSA-N
XLogP3.48
TPSA75.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methylamino]methyl]-N,N-dimethylpyridin-2-amine
CID 47052382
N-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methyl]-1-[4-(1H-pyrazol-5-yl)phenyl]methanamine
CID 166205024
N-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-1-[(2R)-1-methylpyrrolidin-2-yl]methanamine
CID 95584258
1-[2-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methylamino]ethyl]imidazolidin-2-one
CID 28734589
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-(1,3-benzodioxol-5-ylmethyl)-3-ethylguanidine
CID 111998711
1-[2-(azepan-1-yl)-4-pyridinyl]-N-[(2-methylphenyl)methyl]methanamine
CID 163367035
2-[[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methylamino]methyl]-N,N-dimethylbenzenesulfonamide
CID 47052337
N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-(6-pyrrolidin-1-yl-3-pyridinyl)methanamine;hydrochloride
CID 51114916
N-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-1-(1-cyclopropylpyrrolidin-3-yl)methanamine
CID 56814850
1-[2-(azepan-1-yl)-4-pyridinyl]-N-(1H-indol-4-ylmethyl)methanamine
CID 119125461
N-(1,3-benzodioxol-4-ylmethyl)-1-[2-(1,4-thiazepan-4-yl)-4-pyridinyl]methanamine
CID 163366991
N'-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-1-(furan-2-yl)-N,N-dimethylethane-1,2-diamine
CID 154747551

Frequently Asked Questions

What is the IUPAC name of N-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-1-(2-piperidin-1-yl-4-pyridinyl)methanamine?
The IUPAC name of N-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-1-(2-piperidin-1-yl-4-pyridinyl)methanamine (CID 47052497) is N-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-1-(2-piperidin-1-yl-4-pyridinyl)methanamine.
What is the SMILES notation for N-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-1-(2-piperidin-1-yl-4-pyridinyl)methanamine?
The canonical SMILES for N-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-1-(2-piperidin-1-yl-4-pyridinyl)methanamine is c1cc(CNCc2cn[nH]c2-c2ccc3c(c2)OCO3)cc(N2CCCCC2)n1.
What is the InChIKey of N-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-1-(2-piperidin-1-yl-4-pyridinyl)methanamine?
The InChIKey is JTQRHBLSMHGLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-2-8-27(9-3-1)21-10-16(6-7-24-21)12-23-13-18-14-25-26-22(18)17-4-5-19-20(11-17)29-15-28-19/h4-7,10-11,14,23H,1-3,8-9,12-13,15H2,(H,25,26).
What are the key properties of N-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-1-(2-piperidin-1-yl-4-pyridinyl)methanamine?
N-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-1-(2-piperidin-1-yl-4-pyridinyl)methanamine has a molecular weight of 391.48 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-1-(2-piperidin-1-yl-4-pyridinyl)methanamine is sourced from PubChem (CID 47052497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).