N-[[(2R,3S)-1-(2-methoxyethyl)-5-oxo-2-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methyl]-4,5-dimethylthiophene-2-carboxamide

C21H30N4O3S — CID 167945757

IUPACN-[[(2R,3S)-1-(2-methoxyethyl)-5-oxo-2-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methyl]-4,5-dimethylthiophene-2-carboxamide
SMILESCOCCN1C(=O)C[C@@H](CNC(=O)c2cc(C)c(C)s2)[C@@H]1c1cnn(C(C)C)c1
InChIInChI=1S/C21H30N4O3S/c1-13(2)25-12-17(11-23-25)20-16(9-19(26)24(20)6-7-28-5)10-22-21(27)18-8-14(3)15(4)29-18/h8,11-13,16,20H,6-7,9-10H2,1-5H3,(H,22,27)/t16-,20+/m0/s1
InChIKeyNSUJCBOBQPOKGR-OXJNMPFZSA-N
MW418.56 g/mol
LogP3.11
Rot. Bonds8

About N-[[(2R,3S)-1-(2-methoxyethyl)-5-oxo-2-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methyl]-4,5-dimethylthiophene-2-carboxamide

N-[[(2R,3S)-1-(2-methoxyethyl)-5-oxo-2-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methyl]-4,5-dimethylthiophene-2-carboxamide (PubChem CID 167945757) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is N-[[(2R,3S)-1-(2-methoxyethyl)-5-oxo-2-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methyl]-4,5-dimethylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[(2R,3S)-1-(2-methoxyethyl)-5-oxo-2-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methyl]-4,5-dimethylthiophene-2-carboxamide
PubChem CID167945757
Molecular FormulaC21H30N4O3S
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC NameN-[[(2R,3S)-1-(2-methoxyethyl)-5-oxo-2-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methyl]-4,5-dimethylthiophene-2-carboxamide
SMILESCOCCN1C(=O)C[C@@H](CNC(=O)c2cc(C)c(C)s2)[C@@H]1c1cnn(C(C)C)c1
InChIInChI=1S/C21H30N4O3S/c1-13(2)25-12-17(11-23-25)20-16(9-19(26)24(20)6-7-28-5)10-22-21(27)18-8-14(3)15(4)29-18/h8,11-13,16,20H,6-7,9-10H2,1-5H3,(H,22,27)/t16-,20+/m0/s1
InChIKeyNSUJCBOBQPOKGR-OXJNMPFZSA-N
XLogP3.11
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[(2R,3S)-1-(2-methoxyethyl)-5-oxo-2-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methyl]-4,5-dimethylthiophene-2-carboxamide with MolForge

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Related Compounds

N-[(1-ethylpyrazol-4-yl)methyl]-5-methylthiophene-2-carboxamide
CID 842099
N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methyl-5-(1-piperidin-4-ylpyrazol-4-yl)thiophene-3-carboxamide
CID 131954003
2-[(2,2-dimethylpropanoyl)amino]-N,5-dimethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-thiophenecarboxamide
CID 28642396
N-[1-[2-(cyclopropylamino)-2-oxoethyl]pyrazol-4-yl]-5-ethyl-4-methylthiophene-2-carboxamide
CID 47067299
N-[1-[2-(cyclopentylamino)-2-oxoethyl]pyrazol-4-yl]-2,5-dimethylthiophene-3-carboxamide
CID 49055288
(2,5-Dimethylthiophen-3-yl)-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]methanone
CID 53593886
5-[2-[(4-Methylpyrazol-1-yl)methyl]piperidine-1-carbonyl]thiophene-3-carboxamide
CID 56779106
N-[[5-[2-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]thiophen-2-yl]methyl]acetamide
CID 56824958
3-methyl-N-[1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]thiophene-2-carboxamide
CID 72010664
(4R)-4-{[(1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]amino}-N-methyl-1-[(3-methyl-2-thienyl)methyl]-L-prolinamide
CID 72884443
[1-[(1-Methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-thiophen-2-ylmethanone
CID 97397003
[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 97470983

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S)-1-(2-methoxyethyl)-5-oxo-2-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methyl]-4,5-dimethylthiophene-2-carboxamide?
The IUPAC name of N-[[(2R,3S)-1-(2-methoxyethyl)-5-oxo-2-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methyl]-4,5-dimethylthiophene-2-carboxamide (CID 167945757) is N-[[(2R,3S)-1-(2-methoxyethyl)-5-oxo-2-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methyl]-4,5-dimethylthiophene-2-carboxamide.
What is the SMILES notation for N-[[(2R,3S)-1-(2-methoxyethyl)-5-oxo-2-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methyl]-4,5-dimethylthiophene-2-carboxamide?
The canonical SMILES for N-[[(2R,3S)-1-(2-methoxyethyl)-5-oxo-2-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methyl]-4,5-dimethylthiophene-2-carboxamide is COCCN1C(=O)C[C@@H](CNC(=O)c2cc(C)c(C)s2)[C@@H]1c1cnn(C(C)C)c1.
What is the InChIKey of N-[[(2R,3S)-1-(2-methoxyethyl)-5-oxo-2-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methyl]-4,5-dimethylthiophene-2-carboxamide?
The InChIKey is NSUJCBOBQPOKGR-OXJNMPFZSA-N. The full InChI is InChI=1S/C21H30N4O3S/c1-13(2)25-12-17(11-23-25)20-16(9-19(26)24(20)6-7-28-5)10-22-21(27)18-8-14(3)15(4)29-18/h8,11-13,16,20H,6-7,9-10H2,1-5H3,(H,22,27)/t16-,20+/m0/s1.
What are the key properties of N-[[(2R,3S)-1-(2-methoxyethyl)-5-oxo-2-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methyl]-4,5-dimethylthiophene-2-carboxamide?
N-[[(2R,3S)-1-(2-methoxyethyl)-5-oxo-2-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methyl]-4,5-dimethylthiophene-2-carboxamide has a molecular weight of 418.56 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S)-1-(2-methoxyethyl)-5-oxo-2-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methyl]-4,5-dimethylthiophene-2-carboxamide is sourced from PubChem (CID 167945757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).