4-chloro-3-[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidine-1-carbonyl]benzonitrile

C16H15ClN4O2 — CID 167987275

IUPAC4-chloro-3-[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidine-1-carbonyl]benzonitrile
SMILESCO[C@@H]1CC(c2ncc[nH]2)N(C(=O)c2cc(C#N)ccc2Cl)C1
InChIInChI=1S/C16H15ClN4O2/c1-23-11-7-14(15-19-4-5-20-15)21(9-11)16(22)12-6-10(8-18)2-3-13(12)17/h2-6,11,14H,7,9H2,1H3,(H,19,20)/t11-,14?/m1/s1
InChIKeyIYQUIEOUJACEML-YNODCEANSA-N
MW330.78 g/mol
LogP2.54
Rot. Bonds3

About 4-chloro-3-[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidine-1-carbonyl]benzonitrile

4-chloro-3-[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidine-1-carbonyl]benzonitrile (PubChem CID 167987275) has the molecular formula C16H15ClN4O2 and a molecular weight of 330.78 g/mol. Its IUPAC name is 4-chloro-3-[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-chloro-3-[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidine-1-carbonyl]benzonitrile
PubChem CID167987275
Molecular FormulaC16H15ClN4O2
Molecular Weight330.78 g/mol
Exact Mass330.09
IUPAC Name4-chloro-3-[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidine-1-carbonyl]benzonitrile
SMILESCO[C@@H]1CC(c2ncc[nH]2)N(C(=O)c2cc(C#N)ccc2Cl)C1
InChIInChI=1S/C16H15ClN4O2/c1-23-11-7-14(15-19-4-5-20-15)21(9-11)16(22)12-6-10(8-18)2-3-13(12)17/h2-6,11,14H,7,9H2,1H3,(H,19,20)/t11-,14?/m1/s1
InChIKeyIYQUIEOUJACEML-YNODCEANSA-N
XLogP2.54
TPSA82.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.78
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(7-chloro-3-methyl-1H-indol-2-yl)-[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]methanone
CID 154784698
(1-tert-butyl-1,2,4-triazol-3-yl)-[(2S,4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]methanone
CID 154762137
1H-imidazo[4,5-b]pyridin-5-yl-[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]methanone
CID 154765161
[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]-(4-morpholin-4-yl-2-pyridinyl)methanone
CID 154784880
(3-ethoxy-1,2-oxazol-5-yl)-[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]methanone
CID 154765171
(1-cyclobutylpyrazol-4-yl)-[(2S,4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]methanone
CID 167867342
5-chloro-2-[[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]methyl]benzonitrile
CID 154765197
4-[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazine-1-carbonyl]-3-methylbenzonitrile
CID 129331848
(3-chloro-2-methylphenyl)-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 128985182
2-fluoro-6-[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]benzonitrile
CID 167933607
2-chloro-5-[4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonylbenzonitrile
CID 128997381
4-chloro-3-[(2S)-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)piperidine-1-carbonyl]benzonitrile
CID 137175372

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidine-1-carbonyl]benzonitrile?
The IUPAC name of 4-chloro-3-[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidine-1-carbonyl]benzonitrile (CID 167987275) is 4-chloro-3-[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-chloro-3-[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidine-1-carbonyl]benzonitrile?
The canonical SMILES for 4-chloro-3-[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidine-1-carbonyl]benzonitrile is CO[C@@H]1CC(c2ncc[nH]2)N(C(=O)c2cc(C#N)ccc2Cl)C1.
What is the InChIKey of 4-chloro-3-[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidine-1-carbonyl]benzonitrile?
The InChIKey is IYQUIEOUJACEML-YNODCEANSA-N. The full InChI is InChI=1S/C16H15ClN4O2/c1-23-11-7-14(15-19-4-5-20-15)21(9-11)16(22)12-6-10(8-18)2-3-13(12)17/h2-6,11,14H,7,9H2,1H3,(H,19,20)/t11-,14?/m1/s1.
What are the key properties of 4-chloro-3-[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidine-1-carbonyl]benzonitrile?
4-chloro-3-[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidine-1-carbonyl]benzonitrile has a molecular weight of 330.78 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 167987275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).