2-chloro-N-[[2-(cyclobutylmethyl)pyrazol-3-yl]methyl]-N-(1,5-dimethylpyrazol-4-yl)acetamide

C16H22ClN5O — CID 166415643

IUPAC2-chloro-N-[[2-(cyclobutylmethyl)pyrazol-3-yl]methyl]-N-(1,5-dimethylpyrazol-4-yl)acetamide
SMILESCc1c(N(Cc2ccnn2CC2CCC2)C(=O)CCl)cnn1C
InChIInChI=1S/C16H22ClN5O/c1-12-15(9-19-20(12)2)21(16(23)8-17)11-14-6-7-18-22(14)10-13-4-3-5-13/h6-7,9,13H,3-5,8,10-11H2,1-2H3
InChIKeyALQSLBLBCNMECE-UHFFFAOYSA-N
MW335.84 g/mol
LogP2.50
Rot. Bonds6

About 2-chloro-N-[[2-(cyclobutylmethyl)pyrazol-3-yl]methyl]-N-(1,5-dimethylpyrazol-4-yl)acetamide

2-chloro-N-[[2-(cyclobutylmethyl)pyrazol-3-yl]methyl]-N-(1,5-dimethylpyrazol-4-yl)acetamide (PubChem CID 166415643) has the molecular formula C16H22ClN5O and a molecular weight of 335.84 g/mol. Its IUPAC name is 2-chloro-N-[[2-(cyclobutylmethyl)pyrazol-3-yl]methyl]-N-(1,5-dimethylpyrazol-4-yl)acetamide.

Molecular Properties

Compound Name2-chloro-N-[[2-(cyclobutylmethyl)pyrazol-3-yl]methyl]-N-(1,5-dimethylpyrazol-4-yl)acetamide
PubChem CID166415643
Molecular FormulaC16H22ClN5O
Molecular Weight335.84 g/mol
Exact Mass335.15
IUPAC Name2-chloro-N-[[2-(cyclobutylmethyl)pyrazol-3-yl]methyl]-N-(1,5-dimethylpyrazol-4-yl)acetamide
SMILESCc1c(N(Cc2ccnn2CC2CCC2)C(=O)CCl)cnn1C
InChIInChI=1S/C16H22ClN5O/c1-12-15(9-19-20(12)2)21(16(23)8-17)11-14-6-7-18-22(14)10-13-4-3-5-13/h6-7,9,13H,3-5,8,10-11H2,1-2H3
InChIKeyALQSLBLBCNMECE-UHFFFAOYSA-N
XLogP2.50
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[2-(cyclobutylmethyl)pyrazol-3-yl]methyl]-N-(1,5-dimethylpyrazol-4-yl)acetamide?
The IUPAC name of 2-chloro-N-[[2-(cyclobutylmethyl)pyrazol-3-yl]methyl]-N-(1,5-dimethylpyrazol-4-yl)acetamide (CID 166415643) is 2-chloro-N-[[2-(cyclobutylmethyl)pyrazol-3-yl]methyl]-N-(1,5-dimethylpyrazol-4-yl)acetamide.
What is the SMILES notation for 2-chloro-N-[[2-(cyclobutylmethyl)pyrazol-3-yl]methyl]-N-(1,5-dimethylpyrazol-4-yl)acetamide?
The canonical SMILES for 2-chloro-N-[[2-(cyclobutylmethyl)pyrazol-3-yl]methyl]-N-(1,5-dimethylpyrazol-4-yl)acetamide is Cc1c(N(Cc2ccnn2CC2CCC2)C(=O)CCl)cnn1C.
What is the InChIKey of 2-chloro-N-[[2-(cyclobutylmethyl)pyrazol-3-yl]methyl]-N-(1,5-dimethylpyrazol-4-yl)acetamide?
The InChIKey is ALQSLBLBCNMECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN5O/c1-12-15(9-19-20(12)2)21(16(23)8-17)11-14-6-7-18-22(14)10-13-4-3-5-13/h6-7,9,13H,3-5,8,10-11H2,1-2H3.
What are the key properties of 2-chloro-N-[[2-(cyclobutylmethyl)pyrazol-3-yl]methyl]-N-(1,5-dimethylpyrazol-4-yl)acetamide?
2-chloro-N-[[2-(cyclobutylmethyl)pyrazol-3-yl]methyl]-N-(1,5-dimethylpyrazol-4-yl)acetamide has a molecular weight of 335.84 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[2-(cyclobutylmethyl)pyrazol-3-yl]methyl]-N-(1,5-dimethylpyrazol-4-yl)acetamide is sourced from PubChem (CID 166415643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).