2-(4-chloropyrazol-1-yl)-N-[3-(dimethylamino)propyl]butanamide

C12H21ClN4O — CID 19536837

IUPAC2-(4-chloropyrazol-1-yl)-N-[3-(dimethylamino)propyl]butanamide
SMILESCCC(C(=O)NCCCN(C)C)n1cc(Cl)cn1
InChIInChI=1S/C12H21ClN4O/c1-4-11(17-9-10(13)8-15-17)12(18)14-6-5-7-16(2)3/h8-9,11H,4-7H2,1-3H3,(H,14,18)
InChIKeyXXJUJCODZXHMLJ-UHFFFAOYSA-N
MW272.78 g/mol
LogP1.56
Rot. Bonds7

About 2-(4-chloropyrazol-1-yl)-N-[3-(dimethylamino)propyl]butanamide

2-(4-chloropyrazol-1-yl)-N-[3-(dimethylamino)propyl]butanamide (PubChem CID 19536837) has the molecular formula C12H21ClN4O and a molecular weight of 272.78 g/mol. Its IUPAC name is 2-(4-chloropyrazol-1-yl)-N-[3-(dimethylamino)propyl]butanamide.

Molecular Properties

Compound Name2-(4-chloropyrazol-1-yl)-N-[3-(dimethylamino)propyl]butanamide
PubChem CID19536837
Molecular FormulaC12H21ClN4O
Molecular Weight272.78 g/mol
Exact Mass272.14
IUPAC Name2-(4-chloropyrazol-1-yl)-N-[3-(dimethylamino)propyl]butanamide
SMILESCCC(C(=O)NCCCN(C)C)n1cc(Cl)cn1
InChIInChI=1S/C12H21ClN4O/c1-4-11(17-9-10(13)8-15-17)12(18)14-6-5-7-16(2)3/h8-9,11H,4-7H2,1-3H3,(H,14,18)
InChIKeyXXJUJCODZXHMLJ-UHFFFAOYSA-N
XLogP1.56
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.78
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloropyrazol-1-yl)-N-(3-ethoxypropyl)butanamide
CID 19549369
2-(4-chloropyrazol-1-yl)-N-(3-propan-2-yloxypropyl)butanamide
CID 19584230
3-(4-chloropyrazol-1-yl)-N-[3-(dimethylamino)propyl]-2-methylpropanamide
CID 19570403
(2R)-2-(4-chloropyrazol-1-yl)butanoic acid
CID 7017286
2-(4-chloropyrazol-1-yl)-N-(furan-2-ylmethyl)butanamide
CID 19536831
(2R)-2-(4-chloropyrazol-1-yl)butanoate
CID 7017285
N-[3-(diethylamino)propyl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19551809
2-(4-chloropyrazol-1-yl)-N-(2-sulfanylethyl)propanamide
CID 19538486
2-(4-chloropyrazol-1-yl)-N-[3-(4-chloropyrazol-1-yl)propyl]propanamide
CID 19538607
N-[4-[2-(4-chloropyrazol-1-yl)butanoylamino]phenyl]-1-methylpyrazole-3-carboxamide
CID 19549344
2-(4-chloropyrazol-1-yl)-N-(2-cyanophenyl)butanamide
CID 19584578
N-[3-(dimethylamino)propyl]-2-(4-nitropyrazol-1-yl)propanamide
CID 19528820

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloropyrazol-1-yl)-N-[3-(dimethylamino)propyl]butanamide?
The IUPAC name of 2-(4-chloropyrazol-1-yl)-N-[3-(dimethylamino)propyl]butanamide (CID 19536837) is 2-(4-chloropyrazol-1-yl)-N-[3-(dimethylamino)propyl]butanamide.
What is the SMILES notation for 2-(4-chloropyrazol-1-yl)-N-[3-(dimethylamino)propyl]butanamide?
The canonical SMILES for 2-(4-chloropyrazol-1-yl)-N-[3-(dimethylamino)propyl]butanamide is CCC(C(=O)NCCCN(C)C)n1cc(Cl)cn1.
What is the InChIKey of 2-(4-chloropyrazol-1-yl)-N-[3-(dimethylamino)propyl]butanamide?
The InChIKey is XXJUJCODZXHMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN4O/c1-4-11(17-9-10(13)8-15-17)12(18)14-6-5-7-16(2)3/h8-9,11H,4-7H2,1-3H3,(H,14,18).
What are the key properties of 2-(4-chloropyrazol-1-yl)-N-[3-(dimethylamino)propyl]butanamide?
2-(4-chloropyrazol-1-yl)-N-[3-(dimethylamino)propyl]butanamide has a molecular weight of 272.78 g/mol, XLogP of 1.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloropyrazol-1-yl)-N-[3-(dimethylamino)propyl]butanamide is sourced from PubChem (CID 19536837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).