1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(pyridin-3-ylamino)ethanone

C16H21N5O2 — CID 155492000

IUPAC1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(pyridin-3-ylamino)ethanone
SMILESCc1cc(C[C@@H]2CN(C(=O)CNc3cccnc3)C[C@H]2O)n[nH]1
InChIInChI=1S/C16H21N5O2/c1-11-5-14(20-19-11)6-12-9-21(10-15(12)22)16(23)8-18-13-3-2-4-17-7-13/h2-5,7,12,15,18,22H,6,8-10H2,1H3,(H,19,20)/t12-,15-/m1/s1
InChIKeyDCUPPGBVLGSSAL-IUODEOHRSA-N
MW315.38 g/mol
LogP0.59
Rot. Bonds5

About 1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(pyridin-3-ylamino)ethanone

1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(pyridin-3-ylamino)ethanone (PubChem CID 155492000) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is 1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(pyridin-3-ylamino)ethanone.

Molecular Properties

Compound Name1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(pyridin-3-ylamino)ethanone
PubChem CID155492000
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(pyridin-3-ylamino)ethanone
SMILESCc1cc(C[C@@H]2CN(C(=O)CNc3cccnc3)C[C@H]2O)n[nH]1
InChIInChI=1S/C16H21N5O2/c1-11-5-14(20-19-11)6-12-9-21(10-15(12)22)16(23)8-18-13-3-2-4-17-7-13/h2-5,7,12,15,18,22H,6,8-10H2,1H3,(H,19,20)/t12-,15-/m1/s1
InChIKeyDCUPPGBVLGSSAL-IUODEOHRSA-N
XLogP0.59
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(pyridin-3-ylamino)ethanone?
The IUPAC name of 1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(pyridin-3-ylamino)ethanone (CID 155492000) is 1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(pyridin-3-ylamino)ethanone.
What is the SMILES notation for 1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(pyridin-3-ylamino)ethanone?
The canonical SMILES for 1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(pyridin-3-ylamino)ethanone is Cc1cc(C[C@@H]2CN(C(=O)CNc3cccnc3)C[C@H]2O)n[nH]1.
What is the InChIKey of 1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(pyridin-3-ylamino)ethanone?
The InChIKey is DCUPPGBVLGSSAL-IUODEOHRSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-11-5-14(20-19-11)6-12-9-21(10-15(12)22)16(23)8-18-13-3-2-4-17-7-13/h2-5,7,12,15,18,22H,6,8-10H2,1H3,(H,19,20)/t12-,15-/m1/s1.
What are the key properties of 1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(pyridin-3-ylamino)ethanone?
1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(pyridin-3-ylamino)ethanone has a molecular weight of 315.38 g/mol, XLogP of 0.59, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(pyridin-3-ylamino)ethanone is sourced from PubChem (CID 155492000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).