N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-(6-pyrrolidin-1-yl-3-pyridinyl)methanamine;hydrochloride

C21H26ClN5O — CID 51114916

IUPACN-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-(6-pyrrolidin-1-yl-3-pyridinyl)methanamine;hydrochloride
SMILESCOc1ccc(-c2[nH]ncc2CNCc2ccc(N3CCCC3)nc2)cc1.Cl
InChIInChI=1S/C21H25N5O.ClH/c1-27-19-7-5-17(6-8-19)21-18(15-24-25-21)14-22-12-16-4-9-20(23-13-16)26-10-2-3-11-26;/h4-9,13,15,22H,2-3,10-12,14H2,1H3,(H,24,25);1H
InChIKeyYYQHGGRQAWGIKY-UHFFFAOYSA-N
MW399.93 g/mol
LogP3.79
Rot. Bonds7

About N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-(6-pyrrolidin-1-yl-3-pyridinyl)methanamine;hydrochloride

N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-(6-pyrrolidin-1-yl-3-pyridinyl)methanamine;hydrochloride (PubChem CID 51114916) has the molecular formula C21H26ClN5O and a molecular weight of 399.93 g/mol. Its IUPAC name is N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-(6-pyrrolidin-1-yl-3-pyridinyl)methanamine;hydrochloride.

Molecular Properties

Compound NameN-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-(6-pyrrolidin-1-yl-3-pyridinyl)methanamine;hydrochloride
PubChem CID51114916
Molecular FormulaC21H26ClN5O
Molecular Weight399.93 g/mol
Exact Mass399.18
IUPAC NameN-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-(6-pyrrolidin-1-yl-3-pyridinyl)methanamine;hydrochloride
SMILESCOc1ccc(-c2[nH]ncc2CNCc2ccc(N3CCCC3)nc2)cc1.Cl
InChIInChI=1S/C21H25N5O.ClH/c1-27-19-7-5-17(6-8-19)21-18(15-24-25-21)14-22-12-16-4-9-20(23-13-16)26-10-2-3-11-26;/h4-9,13,15,22H,2-3,10-12,14H2,1H3,(H,24,25);1H
InChIKeyYYQHGGRQAWGIKY-UHFFFAOYSA-N
XLogP3.79
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.93
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3,5-dimethoxyphenyl)methyl]-1-(6-pyrrolidin-1-yl-3-pyridinyl)methanamine;hydrochloride
CID 47030650
2-(4-methoxyphenyl)-N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]ethanamine
CID 17450711
N-[(2,4-dimethoxyphenyl)methyl]-1-(6-morpholin-4-yl-3-pyridinyl)methanamine;hydrochloride
CID 47030468
N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-[2-(pyrazol-1-ylmethyl)phenyl]methanamine
CID 17446645
1-[(2S)-1-ethylpyrrolidin-2-yl]-N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]methanamine
CID 94514892
2-methoxy-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]ethanamine
CID 80628704
N-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-1-(2-piperidin-1-yl-4-pyridinyl)methanamine
CID 47052497
N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 86913988
N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-(oxan-3-yl)methanamine;hydrochloride
CID 56816245
1-[(3S)-1-ethylpyrrolidin-3-yl]-N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]methanamine
CID 94194229
N-[(2,4-dimethoxyphenyl)methyl]-1-(2-pyrrolidin-1-yl-4-pyridinyl)methanamine
CID 47030593
1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111183940

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-(6-pyrrolidin-1-yl-3-pyridinyl)methanamine;hydrochloride?
The IUPAC name of N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-(6-pyrrolidin-1-yl-3-pyridinyl)methanamine;hydrochloride (CID 51114916) is N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-(6-pyrrolidin-1-yl-3-pyridinyl)methanamine;hydrochloride.
What is the SMILES notation for N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-(6-pyrrolidin-1-yl-3-pyridinyl)methanamine;hydrochloride?
The canonical SMILES for N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-(6-pyrrolidin-1-yl-3-pyridinyl)methanamine;hydrochloride is COc1ccc(-c2[nH]ncc2CNCc2ccc(N3CCCC3)nc2)cc1.Cl.
What is the InChIKey of N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-(6-pyrrolidin-1-yl-3-pyridinyl)methanamine;hydrochloride?
The InChIKey is YYQHGGRQAWGIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O.ClH/c1-27-19-7-5-17(6-8-19)21-18(15-24-25-21)14-22-12-16-4-9-20(23-13-16)26-10-2-3-11-26;/h4-9,13,15,22H,2-3,10-12,14H2,1H3,(H,24,25);1H.
What are the key properties of N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-(6-pyrrolidin-1-yl-3-pyridinyl)methanamine;hydrochloride?
N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-(6-pyrrolidin-1-yl-3-pyridinyl)methanamine;hydrochloride has a molecular weight of 399.93 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-(6-pyrrolidin-1-yl-3-pyridinyl)methanamine;hydrochloride is sourced from PubChem (CID 51114916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).