(3S)-3-(5-amino-3-methyl-1-pyridin-2-ylpyrazol-4-yl)-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione

C21H21N5O4 — CID 95391005

IUPAC(3S)-3-(5-amino-3-methyl-1-pyridin-2-ylpyrazol-4-yl)-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione
SMILESCOc1cc(OC)cc(N2C(=O)C[C@@H](c3c(C)nn(-c4ccccn4)c3N)C2=O)c1
InChIInChI=1S/C21H21N5O4/c1-12-19(20(22)26(24-12)17-6-4-5-7-23-17)16-11-18(27)25(21(16)28)13-8-14(29-2)10-15(9-13)30-3/h4-10,16H,11,22H2,1-3H3/t16-/m0/s1
InChIKeyKEFIFYKLNYOILZ-INIZCTEOSA-N
MW407.43 g/mol
LogP2.22
Rot. Bonds5

About (3S)-3-(5-amino-3-methyl-1-pyridin-2-ylpyrazol-4-yl)-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione

(3S)-3-(5-amino-3-methyl-1-pyridin-2-ylpyrazol-4-yl)-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione (PubChem CID 95391005) has the molecular formula C21H21N5O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is (3S)-3-(5-amino-3-methyl-1-pyridin-2-ylpyrazol-4-yl)-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-(5-amino-3-methyl-1-pyridin-2-ylpyrazol-4-yl)-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione
PubChem CID95391005
Molecular FormulaC21H21N5O4
Molecular Weight407.43 g/mol
Exact Mass407.16
IUPAC Name(3S)-3-(5-amino-3-methyl-1-pyridin-2-ylpyrazol-4-yl)-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione
SMILESCOc1cc(OC)cc(N2C(=O)C[C@@H](c3c(C)nn(-c4ccccn4)c3N)C2=O)c1
InChIInChI=1S/C21H21N5O4/c1-12-19(20(22)26(24-12)17-6-4-5-7-23-17)16-11-18(27)25(21(16)28)13-8-14(29-2)10-15(9-13)30-3/h4-10,16H,11,22H2,1-3H3/t16-/m0/s1
InChIKeyKEFIFYKLNYOILZ-INIZCTEOSA-N
XLogP2.22
TPSA112.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-(5-amino-3-methyl-1-pyridin-2-ylpyrazol-4-yl)-1-(3,4-difluorophenyl)pyrrolidine-2,5-dione
CID 98234939
(3R)-3-(5-amino-3-methyl-1-pyridin-2-ylpyrazol-4-yl)-1-(3-chlorophenyl)pyrrolidine-2,5-dione
CID 98234962
3-(5-amino-3-methyl-1-pyridin-2-ylpyrazol-4-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 56762027
(3R)-3-(5-amino-3-methyl-1-pyridin-2-ylpyrazol-4-yl)-1-(2,6-difluorophenyl)pyrrolidine-2,5-dione
CID 98234503
4-(3,5-dimethoxyphenyl)-3-methyl-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135658754
(3S)-3-(5-amino-1,3-dimethylpyrazol-4-yl)-1-phenylpyrrolidine-2,5-dione
CID 95391546
3-[3-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-2,5-dioxopyrrolidin-1-yl]-4-methoxybenzoic acid
CID 52996793
6-methoxy-3-methyl-1-pyridin-2-ylpyrazolo[3,4-b]quinolin-4-amine
CID 22320234
4-(2,4-dimethoxyphenyl)-3-methyl-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135635423
5-amino-3-methyl-1-pyridin-2-ylpyrazole-4-carboxylic acid
CID 135371375
3-[2-(1,3-benzoxazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione
CID 16584196
(4R)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-4-pyridin-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136793859

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(5-amino-3-methyl-1-pyridin-2-ylpyrazol-4-yl)-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-(5-amino-3-methyl-1-pyridin-2-ylpyrazol-4-yl)-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione (CID 95391005) is (3S)-3-(5-amino-3-methyl-1-pyridin-2-ylpyrazol-4-yl)-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-(5-amino-3-methyl-1-pyridin-2-ylpyrazol-4-yl)-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-(5-amino-3-methyl-1-pyridin-2-ylpyrazol-4-yl)-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione is COc1cc(OC)cc(N2C(=O)C[C@@H](c3c(C)nn(-c4ccccn4)c3N)C2=O)c1.
What is the InChIKey of (3S)-3-(5-amino-3-methyl-1-pyridin-2-ylpyrazol-4-yl)-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione?
The InChIKey is KEFIFYKLNYOILZ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H21N5O4/c1-12-19(20(22)26(24-12)17-6-4-5-7-23-17)16-11-18(27)25(21(16)28)13-8-14(29-2)10-15(9-13)30-3/h4-10,16H,11,22H2,1-3H3/t16-/m0/s1.
What are the key properties of (3S)-3-(5-amino-3-methyl-1-pyridin-2-ylpyrazol-4-yl)-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione?
(3S)-3-(5-amino-3-methyl-1-pyridin-2-ylpyrazol-4-yl)-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione has a molecular weight of 407.43 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(5-amino-3-methyl-1-pyridin-2-ylpyrazol-4-yl)-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 95391005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).