1-(2,2-dimethylpropanoyl)-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrolidine-2-carboxamide

C13H21N5O2 — CID 60983065

IUPAC1-(2,2-dimethylpropanoyl)-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrolidine-2-carboxamide
SMILESCC(C)(C)C(=O)N1CCCC1C(=O)NCc1ncn[nH]1
InChIInChI=1S/C13H21N5O2/c1-13(2,3)12(20)18-6-4-5-9(18)11(19)14-7-10-15-8-16-17-10/h8-9H,4-7H2,1-3H3,(H,14,19)(H,15,16,17)
InChIKeyIHZYCXJGIKJZQG-UHFFFAOYSA-N
MW279.34 g/mol
LogP0.46
Rot. Bonds3

About 1-(2,2-dimethylpropanoyl)-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrolidine-2-carboxamide

1-(2,2-dimethylpropanoyl)-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 60983065) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-(2,2-dimethylpropanoyl)-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(2,2-dimethylpropanoyl)-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID60983065
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC Name1-(2,2-dimethylpropanoyl)-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrolidine-2-carboxamide
SMILESCC(C)(C)C(=O)N1CCCC1C(=O)NCc1ncn[nH]1
InChIInChI=1S/C13H21N5O2/c1-13(2,3)12(20)18-6-4-5-9(18)11(19)14-7-10-15-8-16-17-10/h8-9H,4-7H2,1-3H3,(H,14,19)(H,15,16,17)
InChIKeyIHZYCXJGIKJZQG-UHFFFAOYSA-N
XLogP0.46
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopentyl-1H-1,2,4-triazole-3-carboxamide
CID 847898
US9346814, Cmpd No 37 Example 42
CID 89704955
N-(2-acetamidoethyl)-2-[2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]acetamide
CID 53565306
(2S,4S)-4-[(2,2-dimethylpropanoyl)amino]-1-methyl-N-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide
CID 56712691
3-tert-butyl-N-propan-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
CID 118740607
[4-(4-Propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-pyrrolidin-2-ylmethanone
CID 53192618
tert-butyl (2S)-2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 51089581
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 53522435
(2S)-N-cyclopentyl-2-[methyl-[(4-propyl-1,2,4-triazol-3-yl)methyl]amino]propanamide
CID 124756487
(5S)-5-[2-(1-tert-butyl-1H-1,2,4-triazol-5-yl)ethyl]imidazolidine-2,4-dione
CID 131920687
(3S)-1-tert-butyl-3-[methyl(1H-1,2,4-triazol-5-ylmethyl)amino]pyrrolidin-2-one
CID 164638207
N-(1-(4-aminobutanoyl)piperidin-4-yl)-4H-1,2,4-triazole-3-carboxamide
CID 118946460

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropanoyl)-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-(2,2-dimethylpropanoyl)-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrolidine-2-carboxamide (CID 60983065) is 1-(2,2-dimethylpropanoyl)-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(2,2-dimethylpropanoyl)-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(2,2-dimethylpropanoyl)-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrolidine-2-carboxamide is CC(C)(C)C(=O)N1CCCC1C(=O)NCc1ncn[nH]1.
What is the InChIKey of 1-(2,2-dimethylpropanoyl)-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is IHZYCXJGIKJZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2/c1-13(2,3)12(20)18-6-4-5-9(18)11(19)14-7-10-15-8-16-17-10/h8-9H,4-7H2,1-3H3,(H,14,19)(H,15,16,17).
What are the key properties of 1-(2,2-dimethylpropanoyl)-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrolidine-2-carboxamide?
1-(2,2-dimethylpropanoyl)-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 279.34 g/mol, XLogP of 0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropanoyl)-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 60983065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).