3-(3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]propan-1-one

C17H23N5O — CID 95107503

IUPAC3-(3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]propan-1-one
SMILESCc1cc(C)n(CCC(=O)N2CC[C@H](Nc3cccnc3)C2)n1
InChIInChI=1S/C17H23N5O/c1-13-10-14(2)22(20-13)9-6-17(23)21-8-5-16(12-21)19-15-4-3-7-18-11-15/h3-4,7,10-11,16,19H,5-6,8-9,12H2,1-2H3/t16-/m0/s1
InChIKeyQAYIOFFCODUYHM-INIZCTEOSA-N
MW313.41 g/mol
LogP2.00
Rot. Bonds5

About 3-(3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]propan-1-one

3-(3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]propan-1-one (PubChem CID 95107503) has the molecular formula C17H23N5O and a molecular weight of 313.41 g/mol. Its IUPAC name is 3-(3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]propan-1-one
PubChem CID95107503
Molecular FormulaC17H23N5O
Molecular Weight313.41 g/mol
Exact Mass313.19
IUPAC Name3-(3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]propan-1-one
SMILESCc1cc(C)n(CCC(=O)N2CC[C@H](Nc3cccnc3)C2)n1
InChIInChI=1S/C17H23N5O/c1-13-10-14(2)22(20-13)9-6-17(23)21-8-5-16(12-21)19-15-4-3-7-18-11-15/h3-4,7,10-11,16,19H,5-6,8-9,12H2,1-2H3/t16-/m0/s1
InChIKeyQAYIOFFCODUYHM-INIZCTEOSA-N
XLogP2.00
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]propan-1-one (CID 95107503) is 3-(3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]propan-1-one is Cc1cc(C)n(CCC(=O)N2CC[C@H](Nc3cccnc3)C2)n1.
What is the InChIKey of 3-(3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]propan-1-one?
The InChIKey is QAYIOFFCODUYHM-INIZCTEOSA-N. The full InChI is InChI=1S/C17H23N5O/c1-13-10-14(2)22(20-13)9-6-17(23)21-8-5-16(12-21)19-15-4-3-7-18-11-15/h3-4,7,10-11,16,19H,5-6,8-9,12H2,1-2H3/t16-/m0/s1.
What are the key properties of 3-(3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]propan-1-one?
3-(3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]propan-1-one has a molecular weight of 313.41 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 95107503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).