N-(2-butan-2-ylpyrazol-3-yl)-2-chloropropanamide

C10H16ClN3O — CID 5018500

IUPACN-(2-butan-2-ylpyrazol-3-yl)-2-chloropropanamide
SMILESCCC(C)n1nccc1NC(=O)C(C)Cl
InChIInChI=1S/C10H16ClN3O/c1-4-7(2)14-9(5-6-12-14)13-10(15)8(3)11/h5-8H,4H2,1-3H3,(H,13,15)
InChIKeyQDHSSHZCWDNOQE-UHFFFAOYSA-N
MW229.71 g/mol
LogP2.42
Rot. Bonds4

About N-(2-butan-2-ylpyrazol-3-yl)-2-chloropropanamide

N-(2-butan-2-ylpyrazol-3-yl)-2-chloropropanamide (PubChem CID 5018500) has the molecular formula C10H16ClN3O and a molecular weight of 229.71 g/mol. Its IUPAC name is N-(2-butan-2-ylpyrazol-3-yl)-2-chloropropanamide.

Molecular Properties

Compound NameN-(2-butan-2-ylpyrazol-3-yl)-2-chloropropanamide
PubChem CID5018500
Molecular FormulaC10H16ClN3O
Molecular Weight229.71 g/mol
Exact Mass229.10
IUPAC NameN-(2-butan-2-ylpyrazol-3-yl)-2-chloropropanamide
SMILESCCC(C)n1nccc1NC(=O)C(C)Cl
InChIInChI=1S/C10H16ClN3O/c1-4-7(2)14-9(5-6-12-14)13-10(15)8(3)11/h5-8H,4H2,1-3H3,(H,13,15)
InChIKeyQDHSSHZCWDNOQE-UHFFFAOYSA-N
XLogP2.42
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.71
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-(2-butan-2-ylpyrazol-3-yl)-2-chloropropanamide?
The IUPAC name of N-(2-butan-2-ylpyrazol-3-yl)-2-chloropropanamide (CID 5018500) is N-(2-butan-2-ylpyrazol-3-yl)-2-chloropropanamide.
What is the SMILES notation for N-(2-butan-2-ylpyrazol-3-yl)-2-chloropropanamide?
The canonical SMILES for N-(2-butan-2-ylpyrazol-3-yl)-2-chloropropanamide is CCC(C)n1nccc1NC(=O)C(C)Cl.
What is the InChIKey of N-(2-butan-2-ylpyrazol-3-yl)-2-chloropropanamide?
The InChIKey is QDHSSHZCWDNOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN3O/c1-4-7(2)14-9(5-6-12-14)13-10(15)8(3)11/h5-8H,4H2,1-3H3,(H,13,15).
What are the key properties of N-(2-butan-2-ylpyrazol-3-yl)-2-chloropropanamide?
N-(2-butan-2-ylpyrazol-3-yl)-2-chloropropanamide has a molecular weight of 229.71 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butan-2-ylpyrazol-3-yl)-2-chloropropanamide is sourced from PubChem (CID 5018500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).