N-(2-chloroethyl)-3-(2-chloroethylcarbamoylamino)pyrazole-1-carboxamide

C9H13Cl2N5O2 — CID 59794352

IUPACN-(2-chloroethyl)-3-(2-chloroethylcarbamoylamino)pyrazole-1-carboxamide
SMILESO=C(NCCCl)Nc1ccn(C(=O)NCCCl)n1
InChIInChI=1S/C9H13Cl2N5O2/c10-2-4-12-8(17)14-7-1-6-16(15-7)9(18)13-5-3-11/h1,6H,2-5H2,(H,13,18)(H2,12,14,15,17)
InChIKeyYOSRPVBBDLFATA-UHFFFAOYSA-N
MW294.14 g/mol
LogP1.04
Rot. Bonds5

About N-(2-chloroethyl)-3-(2-chloroethylcarbamoylamino)pyrazole-1-carboxamide

N-(2-chloroethyl)-3-(2-chloroethylcarbamoylamino)pyrazole-1-carboxamide (PubChem CID 59794352) has the molecular formula C9H13Cl2N5O2 and a molecular weight of 294.14 g/mol. Its IUPAC name is N-(2-chloroethyl)-3-(2-chloroethylcarbamoylamino)pyrazole-1-carboxamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-3-(2-chloroethylcarbamoylamino)pyrazole-1-carboxamide
PubChem CID59794352
Molecular FormulaC9H13Cl2N5O2
Molecular Weight294.14 g/mol
Exact Mass293.04
IUPAC NameN-(2-chloroethyl)-3-(2-chloroethylcarbamoylamino)pyrazole-1-carboxamide
SMILESO=C(NCCCl)Nc1ccn(C(=O)NCCCl)n1
InChIInChI=1S/C9H13Cl2N5O2/c10-2-4-12-8(17)14-7-1-6-16(15-7)9(18)13-5-3-11/h1,6H,2-5H2,(H,13,18)(H2,12,14,15,17)
InChIKeyYOSRPVBBDLFATA-UHFFFAOYSA-N
XLogP1.04
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.14
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(2-chloroethyl)-3-(2-chloroethylcarbamoylamino)pyrazole-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-3-(2-chloroethylcarbamoylamino)pyrazole-1-carboxamide?
The IUPAC name of N-(2-chloroethyl)-3-(2-chloroethylcarbamoylamino)pyrazole-1-carboxamide (CID 59794352) is N-(2-chloroethyl)-3-(2-chloroethylcarbamoylamino)pyrazole-1-carboxamide.
What is the SMILES notation for N-(2-chloroethyl)-3-(2-chloroethylcarbamoylamino)pyrazole-1-carboxamide?
The canonical SMILES for N-(2-chloroethyl)-3-(2-chloroethylcarbamoylamino)pyrazole-1-carboxamide is O=C(NCCCl)Nc1ccn(C(=O)NCCCl)n1.
What is the InChIKey of N-(2-chloroethyl)-3-(2-chloroethylcarbamoylamino)pyrazole-1-carboxamide?
The InChIKey is YOSRPVBBDLFATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13Cl2N5O2/c10-2-4-12-8(17)14-7-1-6-16(15-7)9(18)13-5-3-11/h1,6H,2-5H2,(H,13,18)(H2,12,14,15,17).
What are the key properties of N-(2-chloroethyl)-3-(2-chloroethylcarbamoylamino)pyrazole-1-carboxamide?
N-(2-chloroethyl)-3-(2-chloroethylcarbamoylamino)pyrazole-1-carboxamide has a molecular weight of 294.14 g/mol, XLogP of 1.04, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-3-(2-chloroethylcarbamoylamino)pyrazole-1-carboxamide is sourced from PubChem (CID 59794352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).