1-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-2-pyridin-3-ylethanone

C18H24N4O2 — CID 167932537

IUPAC1-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-2-pyridin-3-ylethanone
SMILESCC(C)n1cc([C@@H]2CN(C(=O)Cc3cccnc3)C[C@H]2CO)cn1
InChIInChI=1S/C18H24N4O2/c1-13(2)22-10-15(8-20-22)17-11-21(9-16(17)12-23)18(24)6-14-4-3-5-19-7-14/h3-5,7-8,10,13,16-17,23H,6,9,11-12H2,1-2H3/t16-,17-/m0/s1
InChIKeyUNYAVWVJBNMKGB-IRXDYDNUSA-N
MW328.42 g/mol
LogP1.64
Rot. Bonds5

About 1-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-2-pyridin-3-ylethanone

1-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-2-pyridin-3-ylethanone (PubChem CID 167932537) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 1-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-2-pyridin-3-ylethanone.

Molecular Properties

Compound Name1-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-2-pyridin-3-ylethanone
PubChem CID167932537
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name1-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-2-pyridin-3-ylethanone
SMILESCC(C)n1cc([C@@H]2CN(C(=O)Cc3cccnc3)C[C@H]2CO)cn1
InChIInChI=1S/C18H24N4O2/c1-13(2)22-10-15(8-20-22)17-11-21(9-16(17)12-23)18(24)6-14-4-3-5-19-7-14/h3-5,7-8,10,13,16-17,23H,6,9,11-12H2,1-2H3/t16-,17-/m0/s1
InChIKeyUNYAVWVJBNMKGB-IRXDYDNUSA-N
XLogP1.64
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
CID 120965630
[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-(1-propan-2-ylimidazol-4-yl)methanone
CID 120965611
1-(4-amino-3-methylpiperidin-1-yl)-2-pyridin-3-ylethanone
CID 79879332
1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-pyridin-3-ylethanone
CID 112630744
2-(2,5-difluorophenyl)-1-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
CID 120581523
1-[2-(hydroxymethyl)morpholin-4-yl]-2-pyridin-3-ylethanone
CID 81208117
2-[4-(2-pyridin-3-ylacetyl)piperazin-1-yl]propanoic acid
CID 62691390
(3S,5R)-1-(2-phenylacetyl)-5-(pyridin-3-ylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 56906230
1-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-pyridin-3-ylethanone
CID 53192620
1-(4-piperidin-4-ylpiperidin-1-yl)-2-pyridin-3-ylethanone
CID 155504559
1-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-pyridin-3-ylethanone
CID 53192805
1-(3-hydroxy-4,4-dimethylpiperidin-1-yl)-2-pyridin-3-ylethanone
CID 115276739

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-2-pyridin-3-ylethanone?
The IUPAC name of 1-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-2-pyridin-3-ylethanone (CID 167932537) is 1-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-2-pyridin-3-ylethanone.
What is the SMILES notation for 1-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-2-pyridin-3-ylethanone?
The canonical SMILES for 1-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-2-pyridin-3-ylethanone is CC(C)n1cc([C@@H]2CN(C(=O)Cc3cccnc3)C[C@H]2CO)cn1.
What is the InChIKey of 1-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-2-pyridin-3-ylethanone?
The InChIKey is UNYAVWVJBNMKGB-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-13(2)22-10-15(8-20-22)17-11-21(9-16(17)12-23)18(24)6-14-4-3-5-19-7-14/h3-5,7-8,10,13,16-17,23H,6,9,11-12H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of 1-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-2-pyridin-3-ylethanone?
1-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-2-pyridin-3-ylethanone has a molecular weight of 328.42 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-2-pyridin-3-ylethanone is sourced from PubChem (CID 167932537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).