N-(3-chloropropyl)-3-(2-oxo-1,3-diazinan-1-yl)pyrazole-1-carboxamide

C11H16ClN5O2 — CID 59794361

IUPACN-(3-chloropropyl)-3-(2-oxo-1,3-diazinan-1-yl)pyrazole-1-carboxamide
SMILESO=C1NCCCN1c1ccn(C(=O)NCCCCl)n1
InChIInChI=1S/C11H16ClN5O2/c12-4-1-5-14-11(19)17-8-3-9(15-17)16-7-2-6-13-10(16)18/h3,8H,1-2,4-7H2,(H,13,18)(H,14,19)
InChIKeyPDTHEWWURQZEGF-UHFFFAOYSA-N
MW285.74 g/mol
LogP0.99
Rot. Bonds4

About N-(3-chloropropyl)-3-(2-oxo-1,3-diazinan-1-yl)pyrazole-1-carboxamide

N-(3-chloropropyl)-3-(2-oxo-1,3-diazinan-1-yl)pyrazole-1-carboxamide (PubChem CID 59794361) has the molecular formula C11H16ClN5O2 and a molecular weight of 285.74 g/mol. Its IUPAC name is N-(3-chloropropyl)-3-(2-oxo-1,3-diazinan-1-yl)pyrazole-1-carboxamide.

Molecular Properties

Compound NameN-(3-chloropropyl)-3-(2-oxo-1,3-diazinan-1-yl)pyrazole-1-carboxamide
PubChem CID59794361
Molecular FormulaC11H16ClN5O2
Molecular Weight285.74 g/mol
Exact Mass285.10
IUPAC NameN-(3-chloropropyl)-3-(2-oxo-1,3-diazinan-1-yl)pyrazole-1-carboxamide
SMILESO=C1NCCCN1c1ccn(C(=O)NCCCCl)n1
InChIInChI=1S/C11H16ClN5O2/c12-4-1-5-14-11(19)17-8-3-9(15-17)16-7-2-6-13-10(16)18/h3,8H,1-2,4-7H2,(H,13,18)(H,14,19)
InChIKeyPDTHEWWURQZEGF-UHFFFAOYSA-N
XLogP0.99
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.74
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Butyl-3-(1-methylpyrazol-3-yl)urea
CID 2807715
n-(2-Chloroethyl)-3-(2-oxoimidazolidin-1-yl)-1h-pyrazole-1-carboxamide
CID 59794360
3-(Propan-2-YL)-1-(1-propyl-1H-pyrazol-3-YL)urea
CID 53017230
1-(1-Ethyl-1H-pyrazol-3-YL)-3-(2-methylpropyl)urea
CID 53017248
3-Formamido-N-isopropyl-N-methyl-1-pyrazole carboxamide
CID 10330743
2,2,2-trifluoro-N-[1-(piperidine-1-carbonyl)pyrazol-3-yl]acetamide
CID 145315676
1-(1-Methylpyrazol-3-yl)-1,3-diazinane-2,4-dione
CID 79777310
4-(2,2-difluoroethyl)-N-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]piperazine-1-carboxamide
CID 71991893
3-formamido-N,N-dimethylpyrazole-1-carboxamide
CID 328398
2,4-Dimethyl-N-(2-propylpyrazol-3-YL)piperazine-1-carboxamide
CID 71877079
N-(2-chloroethyl)-3-(2-chloroethylcarbamoylamino)pyrazole-1-carboxamide
CID 59794352
N-(3-Chloropropyl)-3-({[(3-chloropropyl)amino]carbonyl}amino)-1H-pyrazole-1-carboxamide
CID 59794354

Frequently Asked Questions

What is the IUPAC name of N-(3-chloropropyl)-3-(2-oxo-1,3-diazinan-1-yl)pyrazole-1-carboxamide?
The IUPAC name of N-(3-chloropropyl)-3-(2-oxo-1,3-diazinan-1-yl)pyrazole-1-carboxamide (CID 59794361) is N-(3-chloropropyl)-3-(2-oxo-1,3-diazinan-1-yl)pyrazole-1-carboxamide.
What is the SMILES notation for N-(3-chloropropyl)-3-(2-oxo-1,3-diazinan-1-yl)pyrazole-1-carboxamide?
The canonical SMILES for N-(3-chloropropyl)-3-(2-oxo-1,3-diazinan-1-yl)pyrazole-1-carboxamide is O=C1NCCCN1c1ccn(C(=O)NCCCCl)n1.
What is the InChIKey of N-(3-chloropropyl)-3-(2-oxo-1,3-diazinan-1-yl)pyrazole-1-carboxamide?
The InChIKey is PDTHEWWURQZEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN5O2/c12-4-1-5-14-11(19)17-8-3-9(15-17)16-7-2-6-13-10(16)18/h3,8H,1-2,4-7H2,(H,13,18)(H,14,19).
What are the key properties of N-(3-chloropropyl)-3-(2-oxo-1,3-diazinan-1-yl)pyrazole-1-carboxamide?
N-(3-chloropropyl)-3-(2-oxo-1,3-diazinan-1-yl)pyrazole-1-carboxamide has a molecular weight of 285.74 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloropropyl)-3-(2-oxo-1,3-diazinan-1-yl)pyrazole-1-carboxamide is sourced from PubChem (CID 59794361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).