4-[[(3R,4S)-3-(4-methoxyphenyl)-4-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methyl]pyridine

C20H22N4O — CID 92596480

IUPAC4-[[(3R,4S)-3-(4-methoxyphenyl)-4-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methyl]pyridine
SMILESCOc1ccc([C@@H]2CN(Cc3ccncc3)C[C@H]2c2ccn[nH]2)cc1
InChIInChI=1S/C20H22N4O/c1-25-17-4-2-16(3-5-17)18-13-24(12-15-6-9-21-10-7-15)14-19(18)20-8-11-22-23-20/h2-11,18-19H,12-14H2,1H3,(H,22,23)/t18-,19+/m0/s1
InChIKeyZJAGKICBNVDBRS-RBUKOAKNSA-N
MW334.42 g/mol
LogP3.20
Rot. Bonds5

About 4-[[(3R,4S)-3-(4-methoxyphenyl)-4-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methyl]pyridine

4-[[(3R,4S)-3-(4-methoxyphenyl)-4-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methyl]pyridine (PubChem CID 92596480) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is 4-[[(3R,4S)-3-(4-methoxyphenyl)-4-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methyl]pyridine.

Molecular Properties

Compound Name4-[[(3R,4S)-3-(4-methoxyphenyl)-4-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methyl]pyridine
PubChem CID92596480
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name4-[[(3R,4S)-3-(4-methoxyphenyl)-4-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methyl]pyridine
SMILESCOc1ccc([C@@H]2CN(Cc3ccncc3)C[C@H]2c2ccn[nH]2)cc1
InChIInChI=1S/C20H22N4O/c1-25-17-4-2-16(3-5-17)18-13-24(12-15-6-9-21-10-7-15)14-19(18)20-8-11-22-23-20/h2-11,18-19H,12-14H2,1H3,(H,22,23)/t18-,19+/m0/s1
InChIKeyZJAGKICBNVDBRS-RBUKOAKNSA-N
XLogP3.20
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,4S)-3-(4-methoxyphenyl)-4-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methyl]pyridine?
The IUPAC name of 4-[[(3R,4S)-3-(4-methoxyphenyl)-4-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methyl]pyridine (CID 92596480) is 4-[[(3R,4S)-3-(4-methoxyphenyl)-4-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methyl]pyridine.
What is the SMILES notation for 4-[[(3R,4S)-3-(4-methoxyphenyl)-4-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methyl]pyridine?
The canonical SMILES for 4-[[(3R,4S)-3-(4-methoxyphenyl)-4-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methyl]pyridine is COc1ccc([C@@H]2CN(Cc3ccncc3)C[C@H]2c2ccn[nH]2)cc1.
What is the InChIKey of 4-[[(3R,4S)-3-(4-methoxyphenyl)-4-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methyl]pyridine?
The InChIKey is ZJAGKICBNVDBRS-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H22N4O/c1-25-17-4-2-16(3-5-17)18-13-24(12-15-6-9-21-10-7-15)14-19(18)20-8-11-22-23-20/h2-11,18-19H,12-14H2,1H3,(H,22,23)/t18-,19+/m0/s1.
What are the key properties of 4-[[(3R,4S)-3-(4-methoxyphenyl)-4-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methyl]pyridine?
4-[[(3R,4S)-3-(4-methoxyphenyl)-4-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methyl]pyridine has a molecular weight of 334.42 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,4S)-3-(4-methoxyphenyl)-4-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methyl]pyridine is sourced from PubChem (CID 92596480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).