[(3S)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone

C21H21ClN4O2 — CID 95838076

IUPAC[(3S)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1CC[C@H](c2cc(CCOc3ccccc3Cl)[nH]n2)C1
InChIInChI=1S/C21H21ClN4O2/c22-18-3-1-2-4-20(18)28-12-8-17-13-19(25-24-17)16-7-11-26(14-16)21(27)15-5-9-23-10-6-15/h1-6,9-10,13,16H,7-8,11-12,14H2,(H,24,25)/t16-/m0/s1
InChIKeyCSZWEQNKKHKVGR-INIZCTEOSA-N
MW396.88 g/mol
LogP3.71
Rot. Bonds6

About [(3S)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone

[(3S)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone (PubChem CID 95838076) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is [(3S)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[(3S)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone
PubChem CID95838076
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC Name[(3S)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1CC[C@H](c2cc(CCOc3ccccc3Cl)[nH]n2)C1
InChIInChI=1S/C21H21ClN4O2/c22-18-3-1-2-4-20(18)28-12-8-17-13-19(25-24-17)16-7-11-26(14-16)21(27)15-5-9-23-10-6-15/h1-6,9-10,13,16H,7-8,11-12,14H2,(H,24,25)/t16-/m0/s1
InChIKeyCSZWEQNKKHKVGR-INIZCTEOSA-N
XLogP3.71
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 95831718
[(3R)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 95831744
[(3S)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 95831637
1-[3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 110261548
1-[(3R)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one
CID 95831644
2-[[3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyridine
CID 110267492
(3R)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]-N,N-dimethylpyrrolidine-1-sulfonamide
CID 95831432
5-[2-(2-chlorophenoxy)ethyl]-3-[1-(oxan-4-yl)pyrrolidin-3-yl]-1H-pyrazole
CID 110261458
5-[(2S)-2-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholine-4-carbonyl]-1-methylpyridin-2-one
CID 124999007
[(2S)-2-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholin-4-yl]-(2-methylpyrazol-3-yl)methanone
CID 124944986
[3-[5-[(2-chlorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(6-fluoro-1H-benzimidazol-2-yl)methanone
CID 127249514
(2-methylpyrazol-3-yl)-[(3S)-3-[5-[2-[2-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone
CID 95831683

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone?
The IUPAC name of [(3S)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone (CID 95838076) is [(3S)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [(3S)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [(3S)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone is O=C(c1ccncc1)N1CC[C@H](c2cc(CCOc3ccccc3Cl)[nH]n2)C1.
What is the InChIKey of [(3S)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone?
The InChIKey is CSZWEQNKKHKVGR-INIZCTEOSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c22-18-3-1-2-4-20(18)28-12-8-17-13-19(25-24-17)16-7-11-26(14-16)21(27)15-5-9-23-10-6-15/h1-6,9-10,13,16H,7-8,11-12,14H2,(H,24,25)/t16-/m0/s1.
What are the key properties of [(3S)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone?
[(3S)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone has a molecular weight of 396.88 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 95838076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).