(2S,4S)-4-(4-acetamidopyrazol-1-yl)-2-[[2-(dimethylamino)-2-oxoethoxy]methyl]-N-(2-methoxyphenyl)pyrrolidine-1-carboxamide

C22H30N6O5 — CID 146119242

IUPAC(2S,4S)-4-(4-acetamidopyrazol-1-yl)-2-[[2-(dimethylamino)-2-oxoethoxy]methyl]-N-(2-methoxyphenyl)pyrrolidine-1-carboxamide
SMILESCOc1ccccc1NC(=O)N1C[C@@H](n2cc(NC(C)=O)cn2)C[C@H]1COCC(=O)N(C)C
InChIInChI=1S/C22H30N6O5/c1-15(29)24-16-10-23-28(11-16)17-9-18(13-33-14-21(30)26(2)3)27(12-17)22(31)25-19-7-5-6-8-20(19)32-4/h5-8,10-11,17-18H,9,12-14H2,1-4H3,(H,24,29)(H,25,31)/t17-,18-/m0/s1
InChIKeyWOEBWQVQENSSGR-ROUUACIJSA-N
MW458.52 g/mol
LogP1.80
Rot. Bonds8

About (2S,4S)-4-(4-acetamidopyrazol-1-yl)-2-[[2-(dimethylamino)-2-oxoethoxy]methyl]-N-(2-methoxyphenyl)pyrrolidine-1-carboxamide

(2S,4S)-4-(4-acetamidopyrazol-1-yl)-2-[[2-(dimethylamino)-2-oxoethoxy]methyl]-N-(2-methoxyphenyl)pyrrolidine-1-carboxamide (PubChem CID 146119242) has the molecular formula C22H30N6O5 and a molecular weight of 458.52 g/mol. Its IUPAC name is (2S,4S)-4-(4-acetamidopyrazol-1-yl)-2-[[2-(dimethylamino)-2-oxoethoxy]methyl]-N-(2-methoxyphenyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-(4-acetamidopyrazol-1-yl)-2-[[2-(dimethylamino)-2-oxoethoxy]methyl]-N-(2-methoxyphenyl)pyrrolidine-1-carboxamide
PubChem CID146119242
Molecular FormulaC22H30N6O5
Molecular Weight458.52 g/mol
Exact Mass458.23
IUPAC Name(2S,4S)-4-(4-acetamidopyrazol-1-yl)-2-[[2-(dimethylamino)-2-oxoethoxy]methyl]-N-(2-methoxyphenyl)pyrrolidine-1-carboxamide
SMILESCOc1ccccc1NC(=O)N1C[C@@H](n2cc(NC(C)=O)cn2)C[C@H]1COCC(=O)N(C)C
InChIInChI=1S/C22H30N6O5/c1-15(29)24-16-10-23-28(11-16)17-9-18(13-33-14-21(30)26(2)3)27(12-17)22(31)25-19-7-5-6-8-20(19)32-4/h5-8,10-11,17-18H,9,12-14H2,1-4H3,(H,24,29)(H,25,31)/t17-,18-/m0/s1
InChIKeyWOEBWQVQENSSGR-ROUUACIJSA-N
XLogP1.80
TPSA118.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[(3S,5S)-1-cyclohexyl-5-[[2-(dimethylamino)-2-oxoethoxy]methyl]pyrrolidin-3-yl]pyrazol-4-yl]cyclopropanecarboxamide
CID 146119303
N-[1-[(3S,5S)-5-[[2-(dimethylamino)-2-oxoethoxy]methyl]-1-[(2-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]pyrazol-4-yl]cyclopropanecarboxamide
CID 146119310
N-(2-methoxyphenyl)-2-(2-oxopropyl)pyrrolidine-1-carboxamide
CID 79547105
1-[1-[(2S)-3-(dimethylamino)-2-hydroxypropyl]pyrazol-4-yl]-3-(2-methoxyphenyl)urea
CID 95330365
N-(2-methoxyphenyl)-2-(methylaminomethyl)pyrrolidine-1-carboxamide
CID 115316424
N-(2-methoxyphenyl)-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carboxamide
CID 118766454
N-(2-methoxyphenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxamide
CID 166595317
3-(2-methoxyphenyl)-1,1-dimethylurea
CID 4216204
(1S,5R)-N-(2-methoxyphenyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
CID 72940636
N-[1-(azetidin-3-yl)pyrazol-4-yl]acetamide;hydrochloride
CID 142434812
(2R)-N-(2-methoxyphenyl)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 95045652
(3R)-1-(4-acetamidophenyl)-N-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 40965794

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(4-acetamidopyrazol-1-yl)-2-[[2-(dimethylamino)-2-oxoethoxy]methyl]-N-(2-methoxyphenyl)pyrrolidine-1-carboxamide?
The IUPAC name of (2S,4S)-4-(4-acetamidopyrazol-1-yl)-2-[[2-(dimethylamino)-2-oxoethoxy]methyl]-N-(2-methoxyphenyl)pyrrolidine-1-carboxamide (CID 146119242) is (2S,4S)-4-(4-acetamidopyrazol-1-yl)-2-[[2-(dimethylamino)-2-oxoethoxy]methyl]-N-(2-methoxyphenyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S,4S)-4-(4-acetamidopyrazol-1-yl)-2-[[2-(dimethylamino)-2-oxoethoxy]methyl]-N-(2-methoxyphenyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2S,4S)-4-(4-acetamidopyrazol-1-yl)-2-[[2-(dimethylamino)-2-oxoethoxy]methyl]-N-(2-methoxyphenyl)pyrrolidine-1-carboxamide is COc1ccccc1NC(=O)N1C[C@@H](n2cc(NC(C)=O)cn2)C[C@H]1COCC(=O)N(C)C.
What is the InChIKey of (2S,4S)-4-(4-acetamidopyrazol-1-yl)-2-[[2-(dimethylamino)-2-oxoethoxy]methyl]-N-(2-methoxyphenyl)pyrrolidine-1-carboxamide?
The InChIKey is WOEBWQVQENSSGR-ROUUACIJSA-N. The full InChI is InChI=1S/C22H30N6O5/c1-15(29)24-16-10-23-28(11-16)17-9-18(13-33-14-21(30)26(2)3)27(12-17)22(31)25-19-7-5-6-8-20(19)32-4/h5-8,10-11,17-18H,9,12-14H2,1-4H3,(H,24,29)(H,25,31)/t17-,18-/m0/s1.
What are the key properties of (2S,4S)-4-(4-acetamidopyrazol-1-yl)-2-[[2-(dimethylamino)-2-oxoethoxy]methyl]-N-(2-methoxyphenyl)pyrrolidine-1-carboxamide?
(2S,4S)-4-(4-acetamidopyrazol-1-yl)-2-[[2-(dimethylamino)-2-oxoethoxy]methyl]-N-(2-methoxyphenyl)pyrrolidine-1-carboxamide has a molecular weight of 458.52 g/mol, XLogP of 1.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(4-acetamidopyrazol-1-yl)-2-[[2-(dimethylamino)-2-oxoethoxy]methyl]-N-(2-methoxyphenyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 146119242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).