N-(3-chloropropyl)-3-(3-chloropropylcarbamoylamino)pyrazole-1-carboxamide

C11H17Cl2N5O2 — CID 59794354

IUPACN-(3-chloropropyl)-3-(3-chloropropylcarbamoylamino)pyrazole-1-carboxamide
SMILESO=C(NCCCCl)Nc1ccn(C(=O)NCCCCl)n1
InChIInChI=1S/C11H17Cl2N5O2/c12-4-1-6-14-10(19)16-9-3-8-18(17-9)11(20)15-7-2-5-13/h3,8H,1-2,4-7H2,(H,15,20)(H2,14,16,17,19)
InChIKeyMEBWDMLCAOJPIW-UHFFFAOYSA-N
MW322.20 g/mol
LogP1.82
Rot. Bonds7

About N-(3-chloropropyl)-3-(3-chloropropylcarbamoylamino)pyrazole-1-carboxamide

N-(3-chloropropyl)-3-(3-chloropropylcarbamoylamino)pyrazole-1-carboxamide (PubChem CID 59794354) has the molecular formula C11H17Cl2N5O2 and a molecular weight of 322.20 g/mol. Its IUPAC name is N-(3-chloropropyl)-3-(3-chloropropylcarbamoylamino)pyrazole-1-carboxamide.

Molecular Properties

Compound NameN-(3-chloropropyl)-3-(3-chloropropylcarbamoylamino)pyrazole-1-carboxamide
PubChem CID59794354
Molecular FormulaC11H17Cl2N5O2
Molecular Weight322.20 g/mol
Exact Mass321.08
IUPAC NameN-(3-chloropropyl)-3-(3-chloropropylcarbamoylamino)pyrazole-1-carboxamide
SMILESO=C(NCCCCl)Nc1ccn(C(=O)NCCCCl)n1
InChIInChI=1S/C11H17Cl2N5O2/c12-4-1-6-14-10(19)16-9-3-8-18(17-9)11(20)15-7-2-5-13/h3,8H,1-2,4-7H2,(H,15,20)(H2,14,16,17,19)
InChIKeyMEBWDMLCAOJPIW-UHFFFAOYSA-N
XLogP1.82
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.20
LogP ≤ 51.82
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of N-(3-chloropropyl)-3-(3-chloropropylcarbamoylamino)pyrazole-1-carboxamide?
The IUPAC name of N-(3-chloropropyl)-3-(3-chloropropylcarbamoylamino)pyrazole-1-carboxamide (CID 59794354) is N-(3-chloropropyl)-3-(3-chloropropylcarbamoylamino)pyrazole-1-carboxamide.
What is the SMILES notation for N-(3-chloropropyl)-3-(3-chloropropylcarbamoylamino)pyrazole-1-carboxamide?
The canonical SMILES for N-(3-chloropropyl)-3-(3-chloropropylcarbamoylamino)pyrazole-1-carboxamide is O=C(NCCCCl)Nc1ccn(C(=O)NCCCCl)n1.
What is the InChIKey of N-(3-chloropropyl)-3-(3-chloropropylcarbamoylamino)pyrazole-1-carboxamide?
The InChIKey is MEBWDMLCAOJPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17Cl2N5O2/c12-4-1-6-14-10(19)16-9-3-8-18(17-9)11(20)15-7-2-5-13/h3,8H,1-2,4-7H2,(H,15,20)(H2,14,16,17,19).
What are the key properties of N-(3-chloropropyl)-3-(3-chloropropylcarbamoylamino)pyrazole-1-carboxamide?
N-(3-chloropropyl)-3-(3-chloropropylcarbamoylamino)pyrazole-1-carboxamide has a molecular weight of 322.20 g/mol, XLogP of 1.82, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloropropyl)-3-(3-chloropropylcarbamoylamino)pyrazole-1-carboxamide is sourced from PubChem (CID 59794354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).