1-(2-methylphenyl)-4-[[(3S)-3-phenoxypyrrolidin-1-yl]methyl]pyrazole

C21H23N3O — CID 166398373

IUPAC1-(2-methylphenyl)-4-[[(3S)-3-phenoxypyrrolidin-1-yl]methyl]pyrazole
SMILESCc1ccccc1-n1cc(CN2CC[C@H](Oc3ccccc3)C2)cn1
InChIInChI=1S/C21H23N3O/c1-17-7-5-6-10-21(17)24-15-18(13-22-24)14-23-12-11-20(16-23)25-19-8-3-2-4-9-19/h2-10,13,15,20H,11-12,14,16H2,1H3/t20-/m0/s1
InChIKeyDJZMBIQWOFRHCC-FQEVSTJZSA-N
MW333.44 g/mol
LogP3.83
Rot. Bonds5

About 1-(2-methylphenyl)-4-[[(3S)-3-phenoxypyrrolidin-1-yl]methyl]pyrazole

1-(2-methylphenyl)-4-[[(3S)-3-phenoxypyrrolidin-1-yl]methyl]pyrazole (PubChem CID 166398373) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is 1-(2-methylphenyl)-4-[[(3S)-3-phenoxypyrrolidin-1-yl]methyl]pyrazole.

Molecular Properties

Compound Name1-(2-methylphenyl)-4-[[(3S)-3-phenoxypyrrolidin-1-yl]methyl]pyrazole
PubChem CID166398373
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name1-(2-methylphenyl)-4-[[(3S)-3-phenoxypyrrolidin-1-yl]methyl]pyrazole
SMILESCc1ccccc1-n1cc(CN2CC[C@H](Oc3ccccc3)C2)cn1
InChIInChI=1S/C21H23N3O/c1-17-7-5-6-10-21(17)24-15-18(13-22-24)14-23-12-11-20(16-23)25-19-8-3-2-4-9-19/h2-10,13,15,20H,11-12,14,16H2,1H3/t20-/m0/s1
InChIKeyDJZMBIQWOFRHCC-FQEVSTJZSA-N
XLogP3.83
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(6R)-4-[(1-methylpyrazol-4-yl)methyl]-6-phenoxy-1,4-oxazepane
CID 75367720
(1R,5S)-6-methyl-3-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133135414
(1R,5S)-3-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
CID 135089957
4-[1-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidin-3-yl]oxypyridine
CID 75439533
3-(1-methylpyrazol-4-yl)-5-[[(3S)-3-phenoxypyrrolidin-1-yl]methyl]-1,2-oxazole
CID 124883129
4-(1-benzylpyrrolidin-3-yl)oxybenzonitrile
CID 62917204
2-[4-[[(3S)-3-phenoxypyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 125441615
2-(1-benzylpyrrolidin-3-yl)oxy-5-methylpyridin-3-amine
CID 66281326
1-(2-methoxyethyl)-2-[(3-phenoxypyrrolidin-1-yl)methyl]imidazole
CID 131920287
3-ethyl-1-[(1-phenylpyrazol-4-yl)methyl]piperidin-4-amine
CID 81450320
4-[[3-(2-methoxyphenoxy)azetidin-1-yl]methyl]-1-phenylpyrazole
CID 56915280
4-[(3S)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]oxypyridine
CID 97236462

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-4-[[(3S)-3-phenoxypyrrolidin-1-yl]methyl]pyrazole?
The IUPAC name of 1-(2-methylphenyl)-4-[[(3S)-3-phenoxypyrrolidin-1-yl]methyl]pyrazole (CID 166398373) is 1-(2-methylphenyl)-4-[[(3S)-3-phenoxypyrrolidin-1-yl]methyl]pyrazole.
What is the SMILES notation for 1-(2-methylphenyl)-4-[[(3S)-3-phenoxypyrrolidin-1-yl]methyl]pyrazole?
The canonical SMILES for 1-(2-methylphenyl)-4-[[(3S)-3-phenoxypyrrolidin-1-yl]methyl]pyrazole is Cc1ccccc1-n1cc(CN2CC[C@H](Oc3ccccc3)C2)cn1.
What is the InChIKey of 1-(2-methylphenyl)-4-[[(3S)-3-phenoxypyrrolidin-1-yl]methyl]pyrazole?
The InChIKey is DJZMBIQWOFRHCC-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H23N3O/c1-17-7-5-6-10-21(17)24-15-18(13-22-24)14-23-12-11-20(16-23)25-19-8-3-2-4-9-19/h2-10,13,15,20H,11-12,14,16H2,1H3/t20-/m0/s1.
What are the key properties of 1-(2-methylphenyl)-4-[[(3S)-3-phenoxypyrrolidin-1-yl]methyl]pyrazole?
1-(2-methylphenyl)-4-[[(3S)-3-phenoxypyrrolidin-1-yl]methyl]pyrazole has a molecular weight of 333.44 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-4-[[(3S)-3-phenoxypyrrolidin-1-yl]methyl]pyrazole is sourced from PubChem (CID 166398373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).