N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1-(1-ethylpyrrolidin-2-yl)-N-(pyridin-2-ylmethyl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid

C28H43N5O7 — CID 171670970

IUPACN-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1-(1-ethylpyrrolidin-2-yl)-N-(pyridin-2-ylmethyl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCCn1nc(C)c(CN(Cc2ccccn2)CC2CCCN2CC)c1C.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C22H35N5.C6H8O7/c1-5-13-27-19(4)22(18(3)24-27)17-25(15-20-10-7-8-12-23-20)16-21-11-9-14-26(21)6-2;7-3(8)1-6(13,5(11)12)2-4(9)10/h7-8,10,12,21H,5-6,9,11,13-17H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyQZMKDGYMYNKECO-UHFFFAOYSA-N
MW561.68 g/mol
LogP2.54
Rot. Bonds14

About N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1-(1-ethylpyrrolidin-2-yl)-N-(pyridin-2-ylmethyl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid

N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1-(1-ethylpyrrolidin-2-yl)-N-(pyridin-2-ylmethyl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171670970) has the molecular formula C28H43N5O7 and a molecular weight of 561.68 g/mol. Its IUPAC name is N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1-(1-ethylpyrrolidin-2-yl)-N-(pyridin-2-ylmethyl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound NameN-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1-(1-ethylpyrrolidin-2-yl)-N-(pyridin-2-ylmethyl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID171670970
Molecular FormulaC28H43N5O7
Molecular Weight561.68 g/mol
Exact Mass561.32
IUPAC NameN-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1-(1-ethylpyrrolidin-2-yl)-N-(pyridin-2-ylmethyl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCCn1nc(C)c(CN(Cc2ccccn2)CC2CCCN2CC)c1C.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C22H35N5.C6H8O7/c1-5-13-27-19(4)22(18(3)24-27)17-25(15-20-10-7-8-12-23-20)16-21-11-9-14-26(21)6-2;7-3(8)1-6(13,5(11)12)2-4(9)10/h7-8,10,12,21H,5-6,9,11,13-17H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyQZMKDGYMYNKECO-UHFFFAOYSA-N
XLogP2.54
TPSA169.32 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.68
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

N-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-(1-ethylpyrrolidin-2-yl)-N-(pyridin-2-ylmethyl)methanamine
CID 16677094
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-N-(pyridin-2-ylmethyl)propan-1-amine
CID 51631550
2-[[(1-ethylpyrrolidin-2-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol
CID 16676879
1-(1-ethylpyrrolidin-2-yl)-N-(furan-2-ylmethyl)-N-(pyridin-2-ylmethyl)methanamine
CID 46961939
N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-(1-ethylpyrrolidin-2-yl)-N-(pyridin-2-ylmethyl)methanamine
CID 16677092
1-[(2S)-1-ethylpyrrolidin-2-yl]-N-[[2-[(2S)-oxan-2-yl]pyrazol-3-yl]methyl]-N-(pyridin-2-ylmethyl)methanamine
CID 51595296
1-(1-ethylpyrrolidin-2-yl)-N-[(5-phenyltriazolidin-4-yl)methyl]-N-(pyridin-2-ylmethyl)methanamine
CID 73305871
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2,2-dimethyl-3-morpholin-4-yl-N-(pyridin-2-ylmethyl)propan-1-amine
CID 51595242
N-benzyl-1-[(2R)-1-ethylpyrrolidin-2-yl]-N-(pyridin-4-ylmethyl)methanamine
CID 51631520
N-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171670212
(3,5-dimethyl-1-propylpyrazol-4-yl)-[3-(pyridin-2-ylmethyl)piperidin-1-yl]methanone
CID 127246392
2-[[(2S)-1-propylpyrrolidin-2-yl]methyl]pyridine
CID 71215497

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1-(1-ethylpyrrolidin-2-yl)-N-(pyridin-2-ylmethyl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1-(1-ethylpyrrolidin-2-yl)-N-(pyridin-2-ylmethyl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171670970) is N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1-(1-ethylpyrrolidin-2-yl)-N-(pyridin-2-ylmethyl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1-(1-ethylpyrrolidin-2-yl)-N-(pyridin-2-ylmethyl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1-(1-ethylpyrrolidin-2-yl)-N-(pyridin-2-ylmethyl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid is CCCn1nc(C)c(CN(Cc2ccccn2)CC2CCCN2CC)c1C.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1-(1-ethylpyrrolidin-2-yl)-N-(pyridin-2-ylmethyl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is QZMKDGYMYNKECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5.C6H8O7/c1-5-13-27-19(4)22(18(3)24-27)17-25(15-20-10-7-8-12-23-20)16-21-11-9-14-26(21)6-2;7-3(8)1-6(13,5(11)12)2-4(9)10/h7-8,10,12,21H,5-6,9,11,13-17H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1-(1-ethylpyrrolidin-2-yl)-N-(pyridin-2-ylmethyl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1-(1-ethylpyrrolidin-2-yl)-N-(pyridin-2-ylmethyl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 561.68 g/mol, XLogP of 2.54, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1-(1-ethylpyrrolidin-2-yl)-N-(pyridin-2-ylmethyl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171670970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).