1-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-3-carboxamide

C13H17N5O — CID 167870571

IUPAC1-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-3-carboxamide
SMILESCn1nnc2cc(CN3CCC(C(N)=O)C3)ccc21
InChIInChI=1S/C13H17N5O/c1-17-12-3-2-9(6-11(12)15-16-17)7-18-5-4-10(8-18)13(14)19/h2-3,6,10H,4-5,7-8H2,1H3,(H2,14,19)
InChIKeyXDXJJAHNNMCLIY-UHFFFAOYSA-N
MW259.31 g/mol
LogP0.28
Rot. Bonds3

About 1-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-3-carboxamide

1-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-3-carboxamide (PubChem CID 167870571) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is 1-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-3-carboxamide
PubChem CID167870571
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC Name1-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-3-carboxamide
SMILESCn1nnc2cc(CN3CCC(C(N)=O)C3)ccc21
InChIInChI=1S/C13H17N5O/c1-17-12-3-2-9(6-11(12)15-16-17)7-18-5-4-10(8-18)13(14)19/h2-3,6,10H,4-5,7-8H2,1H3,(H2,14,19)
InChIKeyXDXJJAHNNMCLIY-UHFFFAOYSA-N
XLogP0.28
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-methylbenzotriazole;2,2,2-trifluoroacetic acid
CID 171686954
4-methyl-1-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidin-3-amine;hydrochloride
CID 120909731
1-[1-[(1-methylbenzotriazol-5-yl)methyl]piperidin-4-yl]pyridin-2-one
CID 166308659
1-[[4-(methylamino)-3-nitrophenyl]methyl]pyrrolidine-3-carboxamide
CID 103881493
2-[3-hydroxy-1-[(1-methylbenzotriazol-5-yl)methyl]piperidin-3-yl]acetamide
CID 154746567
1-[(3-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 175878823
1-[(3,4-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 6456279
methyl 4-[(3-carbamoylpyrrolidin-1-yl)methyl]-2-fluorobenzoate
CID 103749383
(3S,4R)-1-[(1-methylbenzotriazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770389
1-[(3,4-dimethylphenyl)methyl]piperidine-3-carboxamide;hydrochloride
CID 66770442
1-[[4-methoxy-3-(1-methylindazol-5-yl)phenyl]methyl]piperidine-4-carboxamide
CID 165418044
1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidine-3-carboxamide
CID 103795236

Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-3-carboxamide (CID 167870571) is 1-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-3-carboxamide is Cn1nnc2cc(CN3CCC(C(N)=O)C3)ccc21.
What is the InChIKey of 1-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is XDXJJAHNNMCLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O/c1-17-12-3-2-9(6-11(12)15-16-17)7-18-5-4-10(8-18)13(14)19/h2-3,6,10H,4-5,7-8H2,1H3,(H2,14,19).
What are the key properties of 1-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-3-carboxamide?
1-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 259.31 g/mol, XLogP of 0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 167870571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).