1-[(2S)-2-[5-[(dimethylamino)methyl]-2-pyridinyl]pyrrolidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one

C19H27N5O — CID 124962957

IUPAC1-[(2S)-2-[5-[(dimethylamino)methyl]-2-pyridinyl]pyrrolidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
SMILESCc1ccn(CCC(=O)N2CCC[C@H]2c2ccc(CN(C)C)cn2)n1
InChIInChI=1S/C19H27N5O/c1-15-8-11-23(21-15)12-9-19(25)24-10-4-5-18(24)17-7-6-16(13-20-17)14-22(2)3/h6-8,11,13,18H,4-5,9-10,12,14H2,1-3H3/t18-/m0/s1
InChIKeyHMRWZYZNSVAFDH-SFHVURJKSA-N
MW341.46 g/mol
LogP2.40
Rot. Bonds6

About 1-[(2S)-2-[5-[(dimethylamino)methyl]-2-pyridinyl]pyrrolidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one

1-[(2S)-2-[5-[(dimethylamino)methyl]-2-pyridinyl]pyrrolidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one (PubChem CID 124962957) has the molecular formula C19H27N5O and a molecular weight of 341.46 g/mol. Its IUPAC name is 1-[(2S)-2-[5-[(dimethylamino)methyl]-2-pyridinyl]pyrrolidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[5-[(dimethylamino)methyl]-2-pyridinyl]pyrrolidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
PubChem CID124962957
Molecular FormulaC19H27N5O
Molecular Weight341.46 g/mol
Exact Mass341.22
IUPAC Name1-[(2S)-2-[5-[(dimethylamino)methyl]-2-pyridinyl]pyrrolidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
SMILESCc1ccn(CCC(=O)N2CCC[C@H]2c2ccc(CN(C)C)cn2)n1
InChIInChI=1S/C19H27N5O/c1-15-8-11-23(21-15)12-9-19(25)24-10-4-5-18(24)17-7-6-16(13-20-17)14-22(2)3/h6-8,11,13,18H,4-5,9-10,12,14H2,1-3H3/t18-/m0/s1
InChIKeyHMRWZYZNSVAFDH-SFHVURJKSA-N
XLogP2.40
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[5-[(dimethylamino)methyl]-2-pyridinyl]pyrrolidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one?
The IUPAC name of 1-[(2S)-2-[5-[(dimethylamino)methyl]-2-pyridinyl]pyrrolidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one (CID 124962957) is 1-[(2S)-2-[5-[(dimethylamino)methyl]-2-pyridinyl]pyrrolidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[(2S)-2-[5-[(dimethylamino)methyl]-2-pyridinyl]pyrrolidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[(2S)-2-[5-[(dimethylamino)methyl]-2-pyridinyl]pyrrolidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one is Cc1ccn(CCC(=O)N2CCC[C@H]2c2ccc(CN(C)C)cn2)n1.
What is the InChIKey of 1-[(2S)-2-[5-[(dimethylamino)methyl]-2-pyridinyl]pyrrolidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one?
The InChIKey is HMRWZYZNSVAFDH-SFHVURJKSA-N. The full InChI is InChI=1S/C19H27N5O/c1-15-8-11-23(21-15)12-9-19(25)24-10-4-5-18(24)17-7-6-16(13-20-17)14-22(2)3/h6-8,11,13,18H,4-5,9-10,12,14H2,1-3H3/t18-/m0/s1.
What are the key properties of 1-[(2S)-2-[5-[(dimethylamino)methyl]-2-pyridinyl]pyrrolidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one?
1-[(2S)-2-[5-[(dimethylamino)methyl]-2-pyridinyl]pyrrolidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one has a molecular weight of 341.46 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[5-[(dimethylamino)methyl]-2-pyridinyl]pyrrolidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 124962957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).