3-(4-chlorophenyl)-1-[(2S)-2-[3-(pyridin-2-ylamino)-1H-pyrazol-5-yl]pyrrolidin-1-yl]propan-1-one

C21H22ClN5O — CID 95838093

IUPAC3-(4-chlorophenyl)-1-[(2S)-2-[3-(pyridin-2-ylamino)-1H-pyrazol-5-yl]pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCc1ccc(Cl)cc1)N1CCC[C@H]1c1cc(Nc2ccccn2)n[nH]1
InChIInChI=1S/C21H22ClN5O/c22-16-9-6-15(7-10-16)8-11-21(28)27-13-3-4-18(27)17-14-20(26-25-17)24-19-5-1-2-12-23-19/h1-2,5-7,9-10,12,14,18H,3-4,8,11,13H2,(H2,23,24,25,26)/t18-/m0/s1
InChIKeyBOLQPJWYVQASLD-SFHVURJKSA-N
MW395.89 g/mol
LogP4.50
Rot. Bonds6

About 3-(4-chlorophenyl)-1-[(2S)-2-[3-(pyridin-2-ylamino)-1H-pyrazol-5-yl]pyrrolidin-1-yl]propan-1-one

3-(4-chlorophenyl)-1-[(2S)-2-[3-(pyridin-2-ylamino)-1H-pyrazol-5-yl]pyrrolidin-1-yl]propan-1-one (PubChem CID 95838093) has the molecular formula C21H22ClN5O and a molecular weight of 395.89 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[(2S)-2-[3-(pyridin-2-ylamino)-1H-pyrazol-5-yl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[(2S)-2-[3-(pyridin-2-ylamino)-1H-pyrazol-5-yl]pyrrolidin-1-yl]propan-1-one
PubChem CID95838093
Molecular FormulaC21H22ClN5O
Molecular Weight395.89 g/mol
Exact Mass395.15
IUPAC Name3-(4-chlorophenyl)-1-[(2S)-2-[3-(pyridin-2-ylamino)-1H-pyrazol-5-yl]pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCc1ccc(Cl)cc1)N1CCC[C@H]1c1cc(Nc2ccccn2)n[nH]1
InChIInChI=1S/C21H22ClN5O/c22-16-9-6-15(7-10-16)8-11-21(28)27-13-3-4-18(27)17-14-20(26-25-17)24-19-5-1-2-12-23-19/h1-2,5-7,9-10,12,14,18H,3-4,8,11,13H2,(H2,23,24,25,26)/t18-/m0/s1
InChIKeyBOLQPJWYVQASLD-SFHVURJKSA-N
XLogP4.50
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

cyclohexyl-[(2S)-2-[3-(pyridin-2-ylamino)-1H-pyrazol-5-yl]pyrrolidin-1-yl]methanone
CID 95838089
[(2S)-2-[3-(pyridin-2-ylamino)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 95842777
tert-butyl 4-[2-[3-(pyridin-2-ylamino)-1H-pyrazol-5-yl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate
CID 110269760
N-cyclopentyl-5-[1-[3-(4-fluorophenyl)propanoyl]piperidin-2-yl]-1H-pyrazole-3-carboxamide
CID 110268965
3-phenyl-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 47028466
3-(3-chlorophenyl)-1-[(2R)-2-[5-(pyrimidin-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]propan-1-one
CID 95813440
3-(3-chlorophenyl)-1-[(2S)-2-[5-(pyrazin-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]propan-1-one
CID 95813443
1-[2-[3-(morpholine-4-carbonyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-phenylpropan-1-one
CID 110268929
1-[(2S)-2-[3-(morpholine-4-carbonyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-phenylpropan-1-one
CID 95840546
4-[1-[3-(4-chlorophenyl)propanoyl]pyrrolidin-2-yl]-2-methyl-N-phenylpyrimidine-5-carboxamide
CID 155982964
2-[(4-chlorophenoxy)methyl]-6-[1-(3-phenylpropanoyl)pyrrolidin-2-yl]pyridine-3-carboxylic acid
CID 110162741
phenyl-[4-[3-(pyridin-2-ylamino)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
CID 95815306

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[(2S)-2-[3-(pyridin-2-ylamino)-1H-pyrazol-5-yl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(4-chlorophenyl)-1-[(2S)-2-[3-(pyridin-2-ylamino)-1H-pyrazol-5-yl]pyrrolidin-1-yl]propan-1-one (CID 95838093) is 3-(4-chlorophenyl)-1-[(2S)-2-[3-(pyridin-2-ylamino)-1H-pyrazol-5-yl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[(2S)-2-[3-(pyridin-2-ylamino)-1H-pyrazol-5-yl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-chlorophenyl)-1-[(2S)-2-[3-(pyridin-2-ylamino)-1H-pyrazol-5-yl]pyrrolidin-1-yl]propan-1-one is O=C(CCc1ccc(Cl)cc1)N1CCC[C@H]1c1cc(Nc2ccccn2)n[nH]1.
What is the InChIKey of 3-(4-chlorophenyl)-1-[(2S)-2-[3-(pyridin-2-ylamino)-1H-pyrazol-5-yl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is BOLQPJWYVQASLD-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22ClN5O/c22-16-9-6-15(7-10-16)8-11-21(28)27-13-3-4-18(27)17-14-20(26-25-17)24-19-5-1-2-12-23-19/h1-2,5-7,9-10,12,14,18H,3-4,8,11,13H2,(H2,23,24,25,26)/t18-/m0/s1.
What are the key properties of 3-(4-chlorophenyl)-1-[(2S)-2-[3-(pyridin-2-ylamino)-1H-pyrazol-5-yl]pyrrolidin-1-yl]propan-1-one?
3-(4-chlorophenyl)-1-[(2S)-2-[3-(pyridin-2-ylamino)-1H-pyrazol-5-yl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 395.89 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[(2S)-2-[3-(pyridin-2-ylamino)-1H-pyrazol-5-yl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 95838093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).