1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-N'-hydroxypiperidine-2-carboximidamide

C13H22ClN5O — CID 77103824

IUPAC1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-N'-hydroxypiperidine-2-carboximidamide
SMILESCCn1nc(C)c(Cl)c1CN1CCCCC1C(N)=NO
InChIInChI=1S/C13H22ClN5O/c1-3-19-11(12(14)9(2)16-19)8-18-7-5-4-6-10(18)13(15)17-20/h10,20H,3-8H2,1-2H3,(H2,15,17)
InChIKeyCBGRQESUOBDYNX-UHFFFAOYSA-N
MW299.81 g/mol
LogP1.97
Rot. Bonds4

About 1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-N'-hydroxypiperidine-2-carboximidamide

1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-N'-hydroxypiperidine-2-carboximidamide (PubChem CID 77103824) has the molecular formula C13H22ClN5O and a molecular weight of 299.81 g/mol. Its IUPAC name is 1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-N'-hydroxypiperidine-2-carboximidamide.

Molecular Properties

Compound Name1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-N'-hydroxypiperidine-2-carboximidamide
PubChem CID77103824
Molecular FormulaC13H22ClN5O
Molecular Weight299.81 g/mol
Exact Mass299.15
IUPAC Name1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-N'-hydroxypiperidine-2-carboximidamide
SMILESCCn1nc(C)c(Cl)c1CN1CCCCC1C(N)=NO
InChIInChI=1S/C13H22ClN5O/c1-3-19-11(12(14)9(2)16-19)8-18-7-5-4-6-10(18)13(15)17-20/h10,20H,3-8H2,1-2H3,(H2,15,17)
InChIKeyCBGRQESUOBDYNX-UHFFFAOYSA-N
XLogP1.97
TPSA79.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.81
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-N'-hydroxypiperidine-2-carboximidamide?
The IUPAC name of 1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-N'-hydroxypiperidine-2-carboximidamide (CID 77103824) is 1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-N'-hydroxypiperidine-2-carboximidamide.
What is the SMILES notation for 1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-N'-hydroxypiperidine-2-carboximidamide?
The canonical SMILES for 1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-N'-hydroxypiperidine-2-carboximidamide is CCn1nc(C)c(Cl)c1CN1CCCCC1C(N)=NO.
What is the InChIKey of 1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-N'-hydroxypiperidine-2-carboximidamide?
The InChIKey is CBGRQESUOBDYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN5O/c1-3-19-11(12(14)9(2)16-19)8-18-7-5-4-6-10(18)13(15)17-20/h10,20H,3-8H2,1-2H3,(H2,15,17).
What are the key properties of 1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-N'-hydroxypiperidine-2-carboximidamide?
1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-N'-hydroxypiperidine-2-carboximidamide has a molecular weight of 299.81 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-N'-hydroxypiperidine-2-carboximidamide is sourced from PubChem (CID 77103824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).