1-ethyl-4-[[(3R)-3-[5-[2-(2-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]-3-methylpyrazole

C22H28FN5O — CID 95831706

IUPAC1-ethyl-4-[[(3R)-3-[5-[2-(2-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]-3-methylpyrazole
SMILESCCn1cc(CN2CC[C@@H](c3cc(CCOc4ccccc4F)[nH]n3)C2)c(C)n1
InChIInChI=1S/C22H28FN5O/c1-3-28-15-18(16(2)26-28)14-27-10-8-17(13-27)21-12-19(24-25-21)9-11-29-22-7-5-4-6-20(22)23/h4-7,12,15,17H,3,8-11,13-14H2,1-2H3,(H,24,25)/t17-/m1/s1
InChIKeyAZFFEZJLIRQADH-QGZVFWFLSA-N
MW397.50 g/mol
LogP3.68
Rot. Bonds8

About 1-ethyl-4-[[(3R)-3-[5-[2-(2-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]-3-methylpyrazole

1-ethyl-4-[[(3R)-3-[5-[2-(2-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]-3-methylpyrazole (PubChem CID 95831706) has the molecular formula C22H28FN5O and a molecular weight of 397.50 g/mol. Its IUPAC name is 1-ethyl-4-[[(3R)-3-[5-[2-(2-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]-3-methylpyrazole.

Molecular Properties

Compound Name1-ethyl-4-[[(3R)-3-[5-[2-(2-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]-3-methylpyrazole
PubChem CID95831706
Molecular FormulaC22H28FN5O
Molecular Weight397.50 g/mol
Exact Mass397.23
IUPAC Name1-ethyl-4-[[(3R)-3-[5-[2-(2-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]-3-methylpyrazole
SMILESCCn1cc(CN2CC[C@@H](c3cc(CCOc4ccccc4F)[nH]n3)C2)c(C)n1
InChIInChI=1S/C22H28FN5O/c1-3-28-15-18(16(2)26-28)14-27-10-8-17(13-27)21-12-19(24-25-21)9-11-29-22-7-5-4-6-20(22)23/h4-7,12,15,17H,3,8-11,13-14H2,1-2H3,(H,24,25)/t17-/m1/s1
InChIKeyAZFFEZJLIRQADH-QGZVFWFLSA-N
XLogP3.68
TPSA58.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-(2-fluorophenoxy)ethyl]-3-[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]-1H-pyrazole
CID 95831342
(2S)-2-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]morpholine
CID 124945699
1,3-dimethyl-4-[[3-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyrazole
CID 110261390
3-(1-cyclopentylsulfonylpyrrolidin-3-yl)-5-[2-(2-fluorophenoxy)ethyl]-1H-pyrazole
CID 110261543
2-[5-[2-(2-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]-4-[(4-fluorophenyl)methyl]morpholine
CID 127250719
2-[[3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyridine
CID 110267492
1-[(3S)-3-[5-[2-(2-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 95831371
(2S)-2-[5-[2-(2-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]-4-(pyridin-3-ylmethyl)morpholine
CID 124980221
(2R)-2-[5-[2-(2-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]-4-(pyridin-3-ylmethyl)morpholine
CID 124980222
5-[2-(4-methoxyphenoxy)ethyl]-3-[(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-1H-pyrazole
CID 95831365
2-[(3S)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-3-yl]-4-[(2-methoxyphenyl)methyl]-6-methylpyridine
CID 95814383
2-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]-4-[(1,3-dimethylpyrazol-4-yl)methyl]morpholine
CID 127250781

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[[(3R)-3-[5-[2-(2-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]-3-methylpyrazole?
The IUPAC name of 1-ethyl-4-[[(3R)-3-[5-[2-(2-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]-3-methylpyrazole (CID 95831706) is 1-ethyl-4-[[(3R)-3-[5-[2-(2-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]-3-methylpyrazole.
What is the SMILES notation for 1-ethyl-4-[[(3R)-3-[5-[2-(2-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]-3-methylpyrazole?
The canonical SMILES for 1-ethyl-4-[[(3R)-3-[5-[2-(2-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]-3-methylpyrazole is CCn1cc(CN2CC[C@@H](c3cc(CCOc4ccccc4F)[nH]n3)C2)c(C)n1.
What is the InChIKey of 1-ethyl-4-[[(3R)-3-[5-[2-(2-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]-3-methylpyrazole?
The InChIKey is AZFFEZJLIRQADH-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H28FN5O/c1-3-28-15-18(16(2)26-28)14-27-10-8-17(13-27)21-12-19(24-25-21)9-11-29-22-7-5-4-6-20(22)23/h4-7,12,15,17H,3,8-11,13-14H2,1-2H3,(H,24,25)/t17-/m1/s1.
What are the key properties of 1-ethyl-4-[[(3R)-3-[5-[2-(2-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]-3-methylpyrazole?
1-ethyl-4-[[(3R)-3-[5-[2-(2-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]-3-methylpyrazole has a molecular weight of 397.50 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[[(3R)-3-[5-[2-(2-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]-3-methylpyrazole is sourced from PubChem (CID 95831706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).