(2S,4S)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-N,N-diethyl-4-(pent-3-enoylamino)pyrrolidine-2-carboxamide

C20H33N5O2 — CID 91940113

IUPAC(2S,4S)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-N,N-diethyl-4-(pent-3-enoylamino)pyrrolidine-2-carboxamide
SMILESCC=CCC(=O)N[C@H]1C[C@@H](C(=O)N(CC)CC)N(Cc2cn(C)nc2C)C1
InChIInChI=1S/C20H33N5O2/c1-6-9-10-19(26)21-17-11-18(20(27)24(7-2)8-3)25(14-17)13-16-12-23(5)22-15(16)4/h6,9,12,17-18H,7-8,10-11,13-14H2,1-5H3,(H,21,26)/t17-,18-/m0/s1
InChIKeyZWONGCZXHPYJKZ-ROUUACIJSA-N
MW375.52 g/mol
LogP1.62
Rot. Bonds8

About (2S,4S)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-N,N-diethyl-4-(pent-3-enoylamino)pyrrolidine-2-carboxamide

(2S,4S)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-N,N-diethyl-4-(pent-3-enoylamino)pyrrolidine-2-carboxamide (PubChem CID 91940113) has the molecular formula C20H33N5O2 and a molecular weight of 375.52 g/mol. Its IUPAC name is (2S,4S)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-N,N-diethyl-4-(pent-3-enoylamino)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-N,N-diethyl-4-(pent-3-enoylamino)pyrrolidine-2-carboxamide
PubChem CID91940113
Molecular FormulaC20H33N5O2
Molecular Weight375.52 g/mol
Exact Mass375.26
IUPAC Name(2S,4S)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-N,N-diethyl-4-(pent-3-enoylamino)pyrrolidine-2-carboxamide
SMILESCC=CCC(=O)N[C@H]1C[C@@H](C(=O)N(CC)CC)N(Cc2cn(C)nc2C)C1
InChIInChI=1S/C20H33N5O2/c1-6-9-10-19(26)21-17-11-18(20(27)24(7-2)8-3)25(14-17)13-16-12-23(5)22-15(16)4/h6,9,12,17-18H,7-8,10-11,13-14H2,1-5H3,(H,21,26)/t17-,18-/m0/s1
InChIKeyZWONGCZXHPYJKZ-ROUUACIJSA-N
XLogP1.62
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,4R)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-(3-hydroxypropanoylamino)-N-propan-2-ylpyrrolidine-2-carboxamide
CID 72906353
(2S,4R)-4-acetamido-N,N-diethyl-1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 72862259
(2S,4R)-N,N-diethyl-4-(furan-3-carbonylamino)-1-[(E)-pent-3-enoyl]pyrrolidine-2-carboxamide
CID 72894334
N-[(3R,5S)-5-(diethylcarbamoyl)-1-propylpyrrolidin-3-yl]-2-(methylamino)pyrimidine-5-carboxamide
CID 72873267
N-cyclopropyl-2-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]acetamide
CID 22196347
(2S,4R)-4-acetamido-N,N-diethyl-1-[3-(4-fluorophenyl)prop-2-enyl]pyrrolidine-2-carboxamide
CID 91940074
(2S,4S)-1-[(3,5-dimethylphenyl)methyl]-N-ethyl-4-[[(E)-hex-3-enoyl]amino]pyrrolidine-2-carboxamide
CID 72902813
N,N-diethyl-1-(3-methylbut-2-enyl)-4-[(5-methylthiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide
CID 156606803
N-[(3R,5S)-5-(diethylcarbamoyl)-1-(1H-imidazol-5-ylmethyl)pyrrolidin-3-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 72917744
N-[(3S,5S)-5-(diethylcarbamoyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-1H-imidazole-2-carboxamide
CID 72935394
(2S,4R)-N,N-diethyl-1-(3-methylimidazole-4-carbonyl)-4-(propanoylamino)pyrrolidine-2-carboxamide
CID 72839804
1-[(1,3-dimethylpyrazol-4-yl)methyl]-N-ethylpiperazine-2-carboxamide
CID 83091430

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-N,N-diethyl-4-(pent-3-enoylamino)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-N,N-diethyl-4-(pent-3-enoylamino)pyrrolidine-2-carboxamide (CID 91940113) is (2S,4S)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-N,N-diethyl-4-(pent-3-enoylamino)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-N,N-diethyl-4-(pent-3-enoylamino)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-N,N-diethyl-4-(pent-3-enoylamino)pyrrolidine-2-carboxamide is CC=CCC(=O)N[C@H]1C[C@@H](C(=O)N(CC)CC)N(Cc2cn(C)nc2C)C1.
What is the InChIKey of (2S,4S)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-N,N-diethyl-4-(pent-3-enoylamino)pyrrolidine-2-carboxamide?
The InChIKey is ZWONGCZXHPYJKZ-ROUUACIJSA-N. The full InChI is InChI=1S/C20H33N5O2/c1-6-9-10-19(26)21-17-11-18(20(27)24(7-2)8-3)25(14-17)13-16-12-23(5)22-15(16)4/h6,9,12,17-18H,7-8,10-11,13-14H2,1-5H3,(H,21,26)/t17-,18-/m0/s1.
What are the key properties of (2S,4S)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-N,N-diethyl-4-(pent-3-enoylamino)pyrrolidine-2-carboxamide?
(2S,4S)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-N,N-diethyl-4-(pent-3-enoylamino)pyrrolidine-2-carboxamide has a molecular weight of 375.52 g/mol, XLogP of 1.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-N,N-diethyl-4-(pent-3-enoylamino)pyrrolidine-2-carboxamide is sourced from PubChem (CID 91940113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).