(3S)-3-amino-1-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]pyrrolidine-3-carboxylic acid

C17H22N4O2 — CID 95206158

IUPAC(3S)-3-amino-1-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc(-n2cc(CN3CC[C@@](N)(C(=O)O)C3)cn2)cc1C
InChIInChI=1S/C17H22N4O2/c1-12-3-4-15(7-13(12)2)21-10-14(8-19-21)9-20-6-5-17(18,11-20)16(22)23/h3-4,7-8,10H,5-6,9,11,18H2,1-2H3,(H,22,23)/t17-/m0/s1
InChIKeyMCTPUAXMKPRCFH-KRWDZBQOSA-N
MW314.39 g/mol
LogP1.48
Rot. Bonds4

About (3S)-3-amino-1-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]pyrrolidine-3-carboxylic acid

(3S)-3-amino-1-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 95206158) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is (3S)-3-amino-1-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-amino-1-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID95206158
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name(3S)-3-amino-1-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc(-n2cc(CN3CC[C@@](N)(C(=O)O)C3)cn2)cc1C
InChIInChI=1S/C17H22N4O2/c1-12-3-4-15(7-13(12)2)21-10-14(8-19-21)9-20-6-5-17(18,11-20)16(22)23/h3-4,7-8,10H,5-6,9,11,18H2,1-2H3,(H,22,23)/t17-/m0/s1
InChIKeyMCTPUAXMKPRCFH-KRWDZBQOSA-N
XLogP1.48
TPSA84.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-1-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]pyrrolidine-3-carboxylic acid
CID 56713964
3-amino-1-[(3-chloro-4-methylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107321061
3-amino-1-[(4-hydroxy-3,5-dimethylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107321188
3-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
CID 56746476
3-amino-1-[(4-hydroxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107321090
(3R,4R)-1-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol
CID 134701752
(3S)-3-amino-1-[(3,5-dichlorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 95206566
3-amino-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 56716705
(4R)-8-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 124753241
3-amino-1-[(2-ethyl-5-methylpyrazol-3-yl)methyl]pyrrolidine-3-carboxylic acid
CID 107324856
3-amino-1-[(3-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107320746
(3S)-3-amino-1-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]pyrrolidine-3-carboxylic acid
CID 95199285

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-1-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-3-amino-1-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]pyrrolidine-3-carboxylic acid (CID 95206158) is (3S)-3-amino-1-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-3-amino-1-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-3-amino-1-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]pyrrolidine-3-carboxylic acid is Cc1ccc(-n2cc(CN3CC[C@@](N)(C(=O)O)C3)cn2)cc1C.
What is the InChIKey of (3S)-3-amino-1-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is MCTPUAXMKPRCFH-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-12-3-4-15(7-13(12)2)21-10-14(8-19-21)9-20-6-5-17(18,11-20)16(22)23/h3-4,7-8,10H,5-6,9,11,18H2,1-2H3,(H,22,23)/t17-/m0/s1.
What are the key properties of (3S)-3-amino-1-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]pyrrolidine-3-carboxylic acid?
(3S)-3-amino-1-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 314.39 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-1-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 95206158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).