N-(2-chloroethyl)-N-propan-2-yl-1H-pyrazole-5-carboxamide

C9H14ClN3O — CID 63393978

IUPACN-(2-chloroethyl)-N-propan-2-yl-1H-pyrazole-5-carboxamide
SMILESCC(C)N(CCCl)C(=O)c1ccn[nH]1
InChIInChI=1S/C9H14ClN3O/c1-7(2)13(6-4-10)9(14)8-3-5-11-12-8/h3,5,7H,4,6H2,1-2H3,(H,11,12)
InChIKeyWUKJXMDEJLJOIW-UHFFFAOYSA-N
MW215.68 g/mol
LogP1.50
Rot. Bonds4

About N-(2-chloroethyl)-N-propan-2-yl-1H-pyrazole-5-carboxamide

N-(2-chloroethyl)-N-propan-2-yl-1H-pyrazole-5-carboxamide (PubChem CID 63393978) has the molecular formula C9H14ClN3O and a molecular weight of 215.68 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-propan-2-yl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-propan-2-yl-1H-pyrazole-5-carboxamide
PubChem CID63393978
Molecular FormulaC9H14ClN3O
Molecular Weight215.68 g/mol
Exact Mass215.08
IUPAC NameN-(2-chloroethyl)-N-propan-2-yl-1H-pyrazole-5-carboxamide
SMILESCC(C)N(CCCl)C(=O)c1ccn[nH]1
InChIInChI=1S/C9H14ClN3O/c1-7(2)13(6-4-10)9(14)8-3-5-11-12-8/h3,5,7H,4,6H2,1-2H3,(H,11,12)
InChIKeyWUKJXMDEJLJOIW-UHFFFAOYSA-N
XLogP1.50
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.68
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-chloroethyl)-N-propan-2-yl-1H-pyrazole-5-carboxamide?
The IUPAC name of N-(2-chloroethyl)-N-propan-2-yl-1H-pyrazole-5-carboxamide (CID 63393978) is N-(2-chloroethyl)-N-propan-2-yl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-(2-chloroethyl)-N-propan-2-yl-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-(2-chloroethyl)-N-propan-2-yl-1H-pyrazole-5-carboxamide is CC(C)N(CCCl)C(=O)c1ccn[nH]1.
What is the InChIKey of N-(2-chloroethyl)-N-propan-2-yl-1H-pyrazole-5-carboxamide?
The InChIKey is WUKJXMDEJLJOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O/c1-7(2)13(6-4-10)9(14)8-3-5-11-12-8/h3,5,7H,4,6H2,1-2H3,(H,11,12).
What are the key properties of N-(2-chloroethyl)-N-propan-2-yl-1H-pyrazole-5-carboxamide?
N-(2-chloroethyl)-N-propan-2-yl-1H-pyrazole-5-carboxamide has a molecular weight of 215.68 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-propan-2-yl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 63393978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).