1-[(2S)-2-[4-(2-amino-4-pyridinyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-3-phenoxypropan-1-one

C21H23N5O2 — CID 95817732

IUPAC1-[(2S)-2-[4-(2-amino-4-pyridinyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-3-phenoxypropan-1-one
SMILESNc1cc(-c2cn[nH]c2[C@@H]2CCCN2C(=O)CCOc2ccccc2)ccn1
InChIInChI=1S/C21H23N5O2/c22-19-13-15(8-10-23-19)17-14-24-25-21(17)18-7-4-11-26(18)20(27)9-12-28-16-5-2-1-3-6-16/h1-3,5-6,8,10,13-14,18H,4,7,9,11-12H2,(H2,22,23)(H,24,25)/t18-/m0/s1
InChIKeyHGUCLWOHEMSZKI-SFHVURJKSA-N
MW377.45 g/mol
LogP3.19
Rot. Bonds6

About 1-[(2S)-2-[4-(2-amino-4-pyridinyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-3-phenoxypropan-1-one

1-[(2S)-2-[4-(2-amino-4-pyridinyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-3-phenoxypropan-1-one (PubChem CID 95817732) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 1-[(2S)-2-[4-(2-amino-4-pyridinyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-3-phenoxypropan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[4-(2-amino-4-pyridinyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-3-phenoxypropan-1-one
PubChem CID95817732
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name1-[(2S)-2-[4-(2-amino-4-pyridinyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-3-phenoxypropan-1-one
SMILESNc1cc(-c2cn[nH]c2[C@@H]2CCCN2C(=O)CCOc2ccccc2)ccn1
InChIInChI=1S/C21H23N5O2/c22-19-13-15(8-10-23-19)17-14-24-25-21(17)18-7-4-11-26(18)20(27)9-12-28-16-5-2-1-3-6-16/h1-3,5-6,8,10,13-14,18H,4,7,9,11-12H2,(H2,22,23)(H,24,25)/t18-/m0/s1
InChIKeyHGUCLWOHEMSZKI-SFHVURJKSA-N
XLogP3.19
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[4-(2-amino-4-pyridinyl)-1H-pyrazol-5-yl]-N-phenylpiperidine-1-carboxamide
CID 95821022
4-(2-fluorophenoxy)-1-[(2S)-2-(4-pyridin-4-yl-1H-pyrazol-5-yl)pyrrolidin-1-yl]butan-1-one
CID 92573114
1-[(3R)-3-[4-(2-amino-4-pyridinyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-phenylmethoxyethanone
CID 95816762
1-[(2S)-2-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-4-(N-methylanilino)butan-1-one
CID 95840313
2-(azepan-1-yl)-1-[2-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone
CID 110268780
[4-(2-methoxyethoxy)phenyl]-[(2S)-2-(4-pyridin-4-yl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 92611267
(3S)-3-[4-(2-amino-4-pyridinyl)-1H-pyrazol-5-yl]-N-(2-phenylethyl)piperidine-1-carboxamide
CID 95821027
4-(3-methoxyphenyl)-5-[1-(2-phenoxyethyl)pyrrolidin-2-yl]-1H-pyrazole
CID 110268772
1-[(2R)-2-[2-[(dimethylamino)methyl]-4-pyridinyl]pyrrolidin-1-yl]-3-phenoxypropan-1-one
CID 124999557
4-[5-[(3S)-1-(2-phenylmethoxyethyl)pyrrolidin-3-yl]-1H-pyrazol-4-yl]pyridin-2-amine
CID 95830944
3-phenyl-1-[2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]propan-1-one
CID 110236140
2-(4-ethoxyphenyl)-1-[(2R)-2-(4-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 92593684

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[4-(2-amino-4-pyridinyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-3-phenoxypropan-1-one?
The IUPAC name of 1-[(2S)-2-[4-(2-amino-4-pyridinyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-3-phenoxypropan-1-one (CID 95817732) is 1-[(2S)-2-[4-(2-amino-4-pyridinyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-3-phenoxypropan-1-one.
What is the SMILES notation for 1-[(2S)-2-[4-(2-amino-4-pyridinyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-3-phenoxypropan-1-one?
The canonical SMILES for 1-[(2S)-2-[4-(2-amino-4-pyridinyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-3-phenoxypropan-1-one is Nc1cc(-c2cn[nH]c2[C@@H]2CCCN2C(=O)CCOc2ccccc2)ccn1.
What is the InChIKey of 1-[(2S)-2-[4-(2-amino-4-pyridinyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-3-phenoxypropan-1-one?
The InChIKey is HGUCLWOHEMSZKI-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23N5O2/c22-19-13-15(8-10-23-19)17-14-24-25-21(17)18-7-4-11-26(18)20(27)9-12-28-16-5-2-1-3-6-16/h1-3,5-6,8,10,13-14,18H,4,7,9,11-12H2,(H2,22,23)(H,24,25)/t18-/m0/s1.
What are the key properties of 1-[(2S)-2-[4-(2-amino-4-pyridinyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-3-phenoxypropan-1-one?
1-[(2S)-2-[4-(2-amino-4-pyridinyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-3-phenoxypropan-1-one has a molecular weight of 377.45 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[4-(2-amino-4-pyridinyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-3-phenoxypropan-1-one is sourced from PubChem (CID 95817732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).