[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-[1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazol-3-yl]methanone

C22H23FN4O3 — CID 166342227

IUPAC[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-[1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazol-3-yl]methanone
SMILESCOc1ccc([C@@H]2CN(C(=O)c3nn(-c4ccc(F)cc4C)cc3O)C[C@H]2N)cc1
InChIInChI=1S/C22H23FN4O3/c1-13-9-15(23)5-8-19(13)27-12-20(28)21(25-27)22(29)26-10-17(18(24)11-26)14-3-6-16(30-2)7-4-14/h3-9,12,17-18,28H,10-11,24H2,1-2H3/t17-,18+/m0/s1
InChIKeyXIVMRSKXKQDSFU-ZWKOTPCHSA-N
MW410.45 g/mol
LogP2.60
Rot. Bonds4

About [(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-[1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazol-3-yl]methanone

[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-[1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazol-3-yl]methanone (PubChem CID 166342227) has the molecular formula C22H23FN4O3 and a molecular weight of 410.45 g/mol. Its IUPAC name is [(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-[1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazol-3-yl]methanone.

Molecular Properties

Compound Name[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-[1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazol-3-yl]methanone
PubChem CID166342227
Molecular FormulaC22H23FN4O3
Molecular Weight410.45 g/mol
Exact Mass410.18
IUPAC Name[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-[1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazol-3-yl]methanone
SMILESCOc1ccc([C@@H]2CN(C(=O)c3nn(-c4ccc(F)cc4C)cc3O)C[C@H]2N)cc1
InChIInChI=1S/C22H23FN4O3/c1-13-9-15(23)5-8-19(13)27-12-20(28)21(25-27)22(29)26-10-17(18(24)11-26)14-3-6-16(30-2)7-4-14/h3-9,12,17-18,28H,10-11,24H2,1-2H3/t17-,18+/m0/s1
InChIKeyXIVMRSKXKQDSFU-ZWKOTPCHSA-N
XLogP2.60
TPSA93.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazol-3-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 111912334
(3-aminopiperidin-1-yl)-[1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazol-3-yl]methanone;hydrochloride
CID 119380664
[3-(1-aminoethyl)piperidin-1-yl]-[1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazol-3-yl]methanone;hydrochloride
CID 119595810
[1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119545926
[1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazol-3-yl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119492285
[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 72902697
N-(3-aminobutyl)-1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazole-3-carboxamide
CID 119498479
N-(3-amino-2-methylpropyl)-1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazole-3-carboxamide
CID 119996780
[3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone
CID 156607219
[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-(1,3-benzodioxol-5-yl)methanone
CID 133111430
N-(1-aminohexan-2-yl)-1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazole-3-carboxamide;hydrochloride
CID 119667812
N-(2,5-dimethylpyrazol-3-yl)-1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazole-3-carboxamide
CID 71975746

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-[1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazol-3-yl]methanone?
The IUPAC name of [(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-[1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazol-3-yl]methanone (CID 166342227) is [(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-[1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazol-3-yl]methanone.
What is the SMILES notation for [(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-[1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazol-3-yl]methanone?
The canonical SMILES for [(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-[1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazol-3-yl]methanone is COc1ccc([C@@H]2CN(C(=O)c3nn(-c4ccc(F)cc4C)cc3O)C[C@H]2N)cc1.
What is the InChIKey of [(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-[1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazol-3-yl]methanone?
The InChIKey is XIVMRSKXKQDSFU-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H23FN4O3/c1-13-9-15(23)5-8-19(13)27-12-20(28)21(25-27)22(29)26-10-17(18(24)11-26)14-3-6-16(30-2)7-4-14/h3-9,12,17-18,28H,10-11,24H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of [(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-[1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazol-3-yl]methanone?
[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-[1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazol-3-yl]methanone has a molecular weight of 410.45 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-[1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazol-3-yl]methanone is sourced from PubChem (CID 166342227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).