6-hydroxy-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]-2H-benzotriazole-5-carboxamide;hydrochloride

C15H20ClN5O2 — CID 171379750

IUPAC6-hydroxy-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]-2H-benzotriazole-5-carboxamide;hydrochloride
SMILESC=CCN1CCCC1CNC(=O)c1cc2n[nH]nc2cc1O.Cl
InChIInChI=1S/C15H19N5O2.ClH/c1-2-5-20-6-3-4-10(20)9-16-15(22)11-7-12-13(8-14(11)21)18-19-17-12;/h2,7-8,10,21H,1,3-6,9H2,(H,16,22)(H,17,18,19);1H
InChIKeyJFKBQIRWXHCDOU-UHFFFAOYSA-N
MW337.81 g/mol
LogP1.47
Rot. Bonds5

About 6-hydroxy-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]-2H-benzotriazole-5-carboxamide;hydrochloride

6-hydroxy-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]-2H-benzotriazole-5-carboxamide;hydrochloride (PubChem CID 171379750) has the molecular formula C15H20ClN5O2 and a molecular weight of 337.81 g/mol. Its IUPAC name is 6-hydroxy-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]-2H-benzotriazole-5-carboxamide;hydrochloride.

Molecular Properties

Compound Name6-hydroxy-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]-2H-benzotriazole-5-carboxamide;hydrochloride
PubChem CID171379750
Molecular FormulaC15H20ClN5O2
Molecular Weight337.81 g/mol
Exact Mass337.13
IUPAC Name6-hydroxy-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]-2H-benzotriazole-5-carboxamide;hydrochloride
SMILESC=CCN1CCCC1CNC(=O)c1cc2n[nH]nc2cc1O.Cl
InChIInChI=1S/C15H19N5O2.ClH/c1-2-5-20-6-3-4-10(20)9-16-15(22)11-7-12-13(8-14(11)21)18-19-17-12;/h2,7-8,10,21H,1,3-6,9H2,(H,16,22)(H,17,18,19);1H
InChIKeyJFKBQIRWXHCDOU-UHFFFAOYSA-N
XLogP1.47
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.81
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-methoxy-N-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methyl]-3H-benzotriazole-5-carboxamide
CID 135565276
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-6-methoxy-2H-benzotriazole-5-carboxamide
CID 92973518
N-[(1-ethylazepan-2-yl)methyl]-6-methoxy-2H-benzotriazole-5-carboxamide
CID 67703253
2,3-dimethoxy-N-[[(2R)-1-prop-2-enylpyrrolidin-2-yl]methyl]-5-sulfamoylbenzamide
CID 969473
4-chloro-1-methoxy-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]naphthalene-2-carboxamide
CID 18983069
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-hydroxy-2-methoxybenzamide
CID 52947113
N-[(1-ethylpyrrolidin-2-yl)methyl]-6-methoxy-3H-benzotriazole-5-carboxamide
CID 135624031
2-(1-prop-2-enylpyrrolidin-2-yl)acetic acid
CID 61371898
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide
CID 54693300
N-[(1-ethylpyrrolidin-2-yl)methyl]-2,4-difluoro-6-hydroxybenzamide
CID 47465818
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxamide
CID 51054939
5-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-fluorobenzamide
CID 47136529

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]-2H-benzotriazole-5-carboxamide;hydrochloride?
The IUPAC name of 6-hydroxy-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]-2H-benzotriazole-5-carboxamide;hydrochloride (CID 171379750) is 6-hydroxy-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]-2H-benzotriazole-5-carboxamide;hydrochloride.
What is the SMILES notation for 6-hydroxy-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]-2H-benzotriazole-5-carboxamide;hydrochloride?
The canonical SMILES for 6-hydroxy-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]-2H-benzotriazole-5-carboxamide;hydrochloride is C=CCN1CCCC1CNC(=O)c1cc2n[nH]nc2cc1O.Cl.
What is the InChIKey of 6-hydroxy-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]-2H-benzotriazole-5-carboxamide;hydrochloride?
The InChIKey is JFKBQIRWXHCDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O2.ClH/c1-2-5-20-6-3-4-10(20)9-16-15(22)11-7-12-13(8-14(11)21)18-19-17-12;/h2,7-8,10,21H,1,3-6,9H2,(H,16,22)(H,17,18,19);1H.
What are the key properties of 6-hydroxy-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]-2H-benzotriazole-5-carboxamide;hydrochloride?
6-hydroxy-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]-2H-benzotriazole-5-carboxamide;hydrochloride has a molecular weight of 337.81 g/mol, XLogP of 1.47, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]-2H-benzotriazole-5-carboxamide;hydrochloride is sourced from PubChem (CID 171379750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).