2-chloro-N-(cyclopropylmethyl)-N-[(1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)methyl]acetamide

C13H16ClN5O2 — CID 141493095

IUPAC2-chloro-N-(cyclopropylmethyl)-N-[(1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)methyl]acetamide
SMILESCn1ncc2nc(CN(CC3CC3)C(=O)CCl)[nH]c(=O)c21
InChIInChI=1S/C13H16ClN5O2/c1-18-12-9(5-15-18)16-10(17-13(12)21)7-19(11(20)4-14)6-8-2-3-8/h5,8H,2-4,6-7H2,1H3,(H,16,17,21)
InChIKeyDLADWSBWMAUEML-UHFFFAOYSA-N
MW309.76 g/mol
LogP0.63
Rot. Bonds5

About 2-chloro-N-(cyclopropylmethyl)-N-[(1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)methyl]acetamide

2-chloro-N-(cyclopropylmethyl)-N-[(1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)methyl]acetamide (PubChem CID 141493095) has the molecular formula C13H16ClN5O2 and a molecular weight of 309.76 g/mol. Its IUPAC name is 2-chloro-N-(cyclopropylmethyl)-N-[(1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)methyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-(cyclopropylmethyl)-N-[(1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)methyl]acetamide
PubChem CID141493095
Molecular FormulaC13H16ClN5O2
Molecular Weight309.76 g/mol
Exact Mass309.10
IUPAC Name2-chloro-N-(cyclopropylmethyl)-N-[(1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)methyl]acetamide
SMILESCn1ncc2nc(CN(CC3CC3)C(=O)CCl)[nH]c(=O)c21
InChIInChI=1S/C13H16ClN5O2/c1-18-12-9(5-15-18)16-10(17-13(12)21)7-19(11(20)4-14)6-8-2-3-8/h5,8H,2-4,6-7H2,1H3,(H,16,17,21)
InChIKeyDLADWSBWMAUEML-UHFFFAOYSA-N
XLogP0.63
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.76
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(cyclohex-3-en-1-ylmethyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]acetamide
CID 154880279
2-chloro-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide;hydrochloride
CID 146086015
2-[4-(4-chlorobenzoyl)piperazin-1-yl]-N-(cyclopropylmethyl)-N-[(7-oxo-1,6-dihydropyrazolo[4,5-d]pyrimidin-5-yl)methyl]acetamide
CID 141493064
N-benzyl-2-chloro-N-(cyclobutylmethyl)acetamide
CID 166403801
2-(1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-(1-phenylpropyl)acetamide
CID 167882081
ethane;1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 142422164
1-methyl-5-(2-methylpyrazol-3-yl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135623940
N-(2-aminoethyl)-2-chloro-N-[[1-(1-methyl-6-oxopyridazin-3-yl)piperidin-4-yl]methyl]acetamide
CID 69230947
1,5-dimethyl-N-(piperidin-4-ylmethyl)-N-propylpyrazole-4-carboxamide
CID 79720334
5-[[cyclobutylmethyl(methyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116632078
N-(cyclopropylmethyl)-1,5-dimethyl-N-prop-2-ynylpyrazole-4-carboxamide
CID 115532694
2-chloro-N-[[2-(cyclobutylmethyl)pyrazol-3-yl]methyl]-N-(1,5-dimethylpyrazol-4-yl)acetamide
CID 166415643

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(cyclopropylmethyl)-N-[(1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)methyl]acetamide?
The IUPAC name of 2-chloro-N-(cyclopropylmethyl)-N-[(1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)methyl]acetamide (CID 141493095) is 2-chloro-N-(cyclopropylmethyl)-N-[(1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)methyl]acetamide.
What is the SMILES notation for 2-chloro-N-(cyclopropylmethyl)-N-[(1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)methyl]acetamide?
The canonical SMILES for 2-chloro-N-(cyclopropylmethyl)-N-[(1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)methyl]acetamide is Cn1ncc2nc(CN(CC3CC3)C(=O)CCl)[nH]c(=O)c21.
What is the InChIKey of 2-chloro-N-(cyclopropylmethyl)-N-[(1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)methyl]acetamide?
The InChIKey is DLADWSBWMAUEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5O2/c1-18-12-9(5-15-18)16-10(17-13(12)21)7-19(11(20)4-14)6-8-2-3-8/h5,8H,2-4,6-7H2,1H3,(H,16,17,21).
What are the key properties of 2-chloro-N-(cyclopropylmethyl)-N-[(1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)methyl]acetamide?
2-chloro-N-(cyclopropylmethyl)-N-[(1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)methyl]acetamide has a molecular weight of 309.76 g/mol, XLogP of 0.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(cyclopropylmethyl)-N-[(1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)methyl]acetamide is sourced from PubChem (CID 141493095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).