2-[(3R,4S)-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid

C17H26N6O2 — CID 118770478

IUPAC2-[(3R,4S)-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid
SMILESCc1cc(C)n(CCCN2C[C@H](CC(=O)O)[C@H](c3cn(C)nn3)C2)n1
InChIInChI=1S/C17H26N6O2/c1-12-7-13(2)23(19-12)6-4-5-22-9-14(8-17(24)25)15(10-22)16-11-21(3)20-18-16/h7,11,14-15H,4-6,8-10H2,1-3H3,(H,24,25)/t14-,15+/m0/s1
InChIKeyZXUCGSCSTIMXQZ-LSDHHAIUSA-N
MW346.44 g/mol
LogP1.21
Rot. Bonds7

About 2-[(3R,4S)-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid

2-[(3R,4S)-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid (PubChem CID 118770478) has the molecular formula C17H26N6O2 and a molecular weight of 346.44 g/mol. Its IUPAC name is 2-[(3R,4S)-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid
PubChem CID118770478
Molecular FormulaC17H26N6O2
Molecular Weight346.44 g/mol
Exact Mass346.21
IUPAC Name2-[(3R,4S)-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid
SMILESCc1cc(C)n(CCCN2C[C@H](CC(=O)O)[C@H](c3cn(C)nn3)C2)n1
InChIInChI=1S/C17H26N6O2/c1-12-7-13(2)23(19-12)6-4-5-22-9-14(8-17(24)25)15(10-22)16-11-21(3)20-18-16/h7,11,14-15H,4-6,8-10H2,1-3H3,(H,24,25)/t14-,15+/m0/s1
InChIKeyZXUCGSCSTIMXQZ-LSDHHAIUSA-N
XLogP1.21
TPSA89.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid (CID 118770478) is 2-[(3R,4S)-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid is Cc1cc(C)n(CCCN2C[C@H](CC(=O)O)[C@H](c3cn(C)nn3)C2)n1.
What is the InChIKey of 2-[(3R,4S)-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid?
The InChIKey is ZXUCGSCSTIMXQZ-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H26N6O2/c1-12-7-13(2)23(19-12)6-4-5-22-9-14(8-17(24)25)15(10-22)16-11-21(3)20-18-16/h7,11,14-15H,4-6,8-10H2,1-3H3,(H,24,25)/t14-,15+/m0/s1.
What are the key properties of 2-[(3R,4S)-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid?
2-[(3R,4S)-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid has a molecular weight of 346.44 g/mol, XLogP of 1.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 118770478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).