[(3S,4S)-3-hydroxy-4-[methyl-[(2-pyrazol-1-ylphenyl)methyl]amino]pyrrolidin-1-yl]-(4-methoxyphenyl)methanone

C23H26N4O3 — CID 45221109

IUPAC[(3S,4S)-3-hydroxy-4-[methyl-[(2-pyrazol-1-ylphenyl)methyl]amino]pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2C[C@H](O)[C@@H](N(C)Cc3ccccc3-n3cccn3)C2)cc1
InChIInChI=1S/C23H26N4O3/c1-25(14-18-6-3-4-7-20(18)27-13-5-12-24-27)21-15-26(16-22(21)28)23(29)17-8-10-19(30-2)11-9-17/h3-13,21-22,28H,14-16H2,1-2H3/t21-,22-/m0/s1
InChIKeySEXKLQDFNKJPNX-VXKWHMMOSA-N
MW406.49 g/mol
LogP2.20
Rot. Bonds6

About [(3S,4S)-3-hydroxy-4-[methyl-[(2-pyrazol-1-ylphenyl)methyl]amino]pyrrolidin-1-yl]-(4-methoxyphenyl)methanone

[(3S,4S)-3-hydroxy-4-[methyl-[(2-pyrazol-1-ylphenyl)methyl]amino]pyrrolidin-1-yl]-(4-methoxyphenyl)methanone (PubChem CID 45221109) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is [(3S,4S)-3-hydroxy-4-[methyl-[(2-pyrazol-1-ylphenyl)methyl]amino]pyrrolidin-1-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(3S,4S)-3-hydroxy-4-[methyl-[(2-pyrazol-1-ylphenyl)methyl]amino]pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
PubChem CID45221109
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name[(3S,4S)-3-hydroxy-4-[methyl-[(2-pyrazol-1-ylphenyl)methyl]amino]pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2C[C@H](O)[C@@H](N(C)Cc3ccccc3-n3cccn3)C2)cc1
InChIInChI=1S/C23H26N4O3/c1-25(14-18-6-3-4-7-20(18)27-13-5-12-24-27)21-15-26(16-22(21)28)23(29)17-8-10-19(30-2)11-9-17/h3-13,21-22,28H,14-16H2,1-2H3/t21-,22-/m0/s1
InChIKeySEXKLQDFNKJPNX-VXKWHMMOSA-N
XLogP2.20
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(3R,4R)-3-hydroxy-4-[methyl(pyrazin-2-ylmethyl)amino]pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 133129004
[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 110107932
N-methyl-N-[(2-pyrazol-1-ylphenyl)methyl]hydroxylamine
CID 82608522
[3-(dimethylamino)azetidin-1-yl]-(4-methoxyphenyl)methanone
CID 143566015
(3-hydroxyazetidin-1-yl)-(4-pyrazol-1-ylphenyl)methanone
CID 55176659
1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-pyrazol-1-ylpropan-1-one
CID 70726909
2-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl-methylamino]-N,N-dimethylpropanamide
CID 56718302
[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]-(4-pyrazol-1-ylphenyl)methanone
CID 155505876
(3S,4R)-4-[ethyl-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]amino]oxolan-3-ol
CID 133122718
N-methyl-4-pyrazol-1-yl-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
CID 134047405
(1-aminocyclopentyl)-[(3R,4R)-3-hydroxy-4-[(4-methoxyphenyl)methyl-methylamino]pyrrolidin-1-yl]methanone
CID 110108715
[4-(4-methoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 3150576

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-hydroxy-4-[methyl-[(2-pyrazol-1-ylphenyl)methyl]amino]pyrrolidin-1-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [(3S,4S)-3-hydroxy-4-[methyl-[(2-pyrazol-1-ylphenyl)methyl]amino]pyrrolidin-1-yl]-(4-methoxyphenyl)methanone (CID 45221109) is [(3S,4S)-3-hydroxy-4-[methyl-[(2-pyrazol-1-ylphenyl)methyl]amino]pyrrolidin-1-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [(3S,4S)-3-hydroxy-4-[methyl-[(2-pyrazol-1-ylphenyl)methyl]amino]pyrrolidin-1-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [(3S,4S)-3-hydroxy-4-[methyl-[(2-pyrazol-1-ylphenyl)methyl]amino]pyrrolidin-1-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)N2C[C@H](O)[C@@H](N(C)Cc3ccccc3-n3cccn3)C2)cc1.
What is the InChIKey of [(3S,4S)-3-hydroxy-4-[methyl-[(2-pyrazol-1-ylphenyl)methyl]amino]pyrrolidin-1-yl]-(4-methoxyphenyl)methanone?
The InChIKey is SEXKLQDFNKJPNX-VXKWHMMOSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-25(14-18-6-3-4-7-20(18)27-13-5-12-24-27)21-15-26(16-22(21)28)23(29)17-8-10-19(30-2)11-9-17/h3-13,21-22,28H,14-16H2,1-2H3/t21-,22-/m0/s1.
What are the key properties of [(3S,4S)-3-hydroxy-4-[methyl-[(2-pyrazol-1-ylphenyl)methyl]amino]pyrrolidin-1-yl]-(4-methoxyphenyl)methanone?
[(3S,4S)-3-hydroxy-4-[methyl-[(2-pyrazol-1-ylphenyl)methyl]amino]pyrrolidin-1-yl]-(4-methoxyphenyl)methanone has a molecular weight of 406.49 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-hydroxy-4-[methyl-[(2-pyrazol-1-ylphenyl)methyl]amino]pyrrolidin-1-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 45221109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).