2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide;dihydrochloride

C20H31Cl2N5O — CID 120759067

IUPAC2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide;dihydrochloride
SMILESCc1nn(C)c(C)c1NC(=O)C(C)N1C[C@@H](CN)[C@H](c2ccccc2)C1.Cl.Cl
InChIInChI=1S/C20H29N5O.2ClH/c1-13-19(14(2)24(4)23-13)22-20(26)15(3)25-11-17(10-21)18(12-25)16-8-6-5-7-9-16;;/h5-9,15,17-18H,10-12,21H2,1-4H3,(H,22,26);2*1H/t15?,17-,18+;;/m1../s1
InChIKeyIPQIPSJZVWZMIX-QKNUHGNJSA-N
MW428.41 g/mol
LogP2.88
Rot. Bonds5

About 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide;dihydrochloride

2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide;dihydrochloride (PubChem CID 120759067) has the molecular formula C20H31Cl2N5O and a molecular weight of 428.41 g/mol. Its IUPAC name is 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide;dihydrochloride.

Molecular Properties

Compound Name2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide;dihydrochloride
PubChem CID120759067
Molecular FormulaC20H31Cl2N5O
Molecular Weight428.41 g/mol
Exact Mass427.19
IUPAC Name2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide;dihydrochloride
SMILESCc1nn(C)c(C)c1NC(=O)C(C)N1C[C@@H](CN)[C@H](c2ccccc2)C1.Cl.Cl
InChIInChI=1S/C20H29N5O.2ClH/c1-13-19(14(2)24(4)23-13)22-20(26)15(3)25-11-17(10-21)18(12-25)16-8-6-5-7-9-16;;/h5-9,15,17-18H,10-12,21H2,1-4H3,(H,22,26);2*1H/t15?,17-,18+;;/m1../s1
InChIKeyIPQIPSJZVWZMIX-QKNUHGNJSA-N
XLogP2.88
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-methylsulfanylphenyl)propanamide
CID 120759176
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 120744456
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 120758830
2-(4-phenylpiperazin-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 17395059
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(1-phenylethyl)propanamide
CID 120758493
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N,N-diethylpropanamide;hydrochloride
CID 120758550
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(cyclohexylmethyl)propanamide
CID 120758491
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-methylpropylcarbamoyl)propanamide;hydrochloride
CID 120759053
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-ethoxyphenyl)propanamide
CID 120759080
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2,5-difluorophenyl)propanamide
CID 120760107
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide;hydrochloride
CID 120758987
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-ethyl-N-phenylpropanamide;hydrochloride
CID 120758925

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide;dihydrochloride?
The IUPAC name of 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide;dihydrochloride (CID 120759067) is 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide;dihydrochloride.
What is the SMILES notation for 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide;dihydrochloride?
The canonical SMILES for 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide;dihydrochloride is Cc1nn(C)c(C)c1NC(=O)C(C)N1C[C@@H](CN)[C@H](c2ccccc2)C1.Cl.Cl.
What is the InChIKey of 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide;dihydrochloride?
The InChIKey is IPQIPSJZVWZMIX-QKNUHGNJSA-N. The full InChI is InChI=1S/C20H29N5O.2ClH/c1-13-19(14(2)24(4)23-13)22-20(26)15(3)25-11-17(10-21)18(12-25)16-8-6-5-7-9-16;;/h5-9,15,17-18H,10-12,21H2,1-4H3,(H,22,26);2*1H/t15?,17-,18+;;/m1../s1.
What are the key properties of 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide;dihydrochloride?
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide;dihydrochloride has a molecular weight of 428.41 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide;dihydrochloride is sourced from PubChem (CID 120759067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).