2-chloroethyl 5-[2-[4-(2-chloroethoxycarbonylamino)phenyl]propanoylamino]-3-cyclopropylpyrazole-1-carboxylate

C21H24Cl2N4O5 — CID 12043816

IUPAC2-chloroethyl 5-[2-[4-(2-chloroethoxycarbonylamino)phenyl]propanoylamino]-3-cyclopropylpyrazole-1-carboxylate
SMILESCC(C(=O)Nc1cc(C2CC2)nn1C(=O)OCCCl)c1ccc(NC(=O)OCCCl)cc1
InChIInChI=1S/C21H24Cl2N4O5/c1-13(14-4-6-16(7-5-14)24-20(29)31-10-8-22)19(28)25-18-12-17(15-2-3-15)26-27(18)21(30)32-11-9-23/h4-7,12-13,15H,2-3,8-11H2,1H3,(H,24,29)(H,25,28)
InChIKeyRQULQHRJOHPRHZ-UHFFFAOYSA-N
MW483.35 g/mol
LogP4.51
Rot. Bonds9

About 2-chloroethyl 5-[2-[4-(2-chloroethoxycarbonylamino)phenyl]propanoylamino]-3-cyclopropylpyrazole-1-carboxylate

2-chloroethyl 5-[2-[4-(2-chloroethoxycarbonylamino)phenyl]propanoylamino]-3-cyclopropylpyrazole-1-carboxylate (PubChem CID 12043816) has the molecular formula C21H24Cl2N4O5 and a molecular weight of 483.35 g/mol. Its IUPAC name is 2-chloroethyl 5-[2-[4-(2-chloroethoxycarbonylamino)phenyl]propanoylamino]-3-cyclopropylpyrazole-1-carboxylate.

Molecular Properties

Compound Name2-chloroethyl 5-[2-[4-(2-chloroethoxycarbonylamino)phenyl]propanoylamino]-3-cyclopropylpyrazole-1-carboxylate
PubChem CID12043816
Molecular FormulaC21H24Cl2N4O5
Molecular Weight483.35 g/mol
Exact Mass482.11
IUPAC Name2-chloroethyl 5-[2-[4-(2-chloroethoxycarbonylamino)phenyl]propanoylamino]-3-cyclopropylpyrazole-1-carboxylate
SMILESCC(C(=O)Nc1cc(C2CC2)nn1C(=O)OCCCl)c1ccc(NC(=O)OCCCl)cc1
InChIInChI=1S/C21H24Cl2N4O5/c1-13(14-4-6-16(7-5-14)24-20(29)31-10-8-22)19(28)25-18-12-17(15-2-3-15)26-27(18)21(30)32-11-9-23/h4-7,12-13,15H,2-3,8-11H2,1H3,(H,24,29)(H,25,28)
InChIKeyRQULQHRJOHPRHZ-UHFFFAOYSA-N
XLogP4.51
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.35
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 2-chloroethyl 5-[2-[4-(2-chloroethoxycarbonylamino)phenyl]propanoylamino]-3-cyclopropylpyrazole-1-carboxylate?
The IUPAC name of 2-chloroethyl 5-[2-[4-(2-chloroethoxycarbonylamino)phenyl]propanoylamino]-3-cyclopropylpyrazole-1-carboxylate (CID 12043816) is 2-chloroethyl 5-[2-[4-(2-chloroethoxycarbonylamino)phenyl]propanoylamino]-3-cyclopropylpyrazole-1-carboxylate.
What is the SMILES notation for 2-chloroethyl 5-[2-[4-(2-chloroethoxycarbonylamino)phenyl]propanoylamino]-3-cyclopropylpyrazole-1-carboxylate?
The canonical SMILES for 2-chloroethyl 5-[2-[4-(2-chloroethoxycarbonylamino)phenyl]propanoylamino]-3-cyclopropylpyrazole-1-carboxylate is CC(C(=O)Nc1cc(C2CC2)nn1C(=O)OCCCl)c1ccc(NC(=O)OCCCl)cc1.
What is the InChIKey of 2-chloroethyl 5-[2-[4-(2-chloroethoxycarbonylamino)phenyl]propanoylamino]-3-cyclopropylpyrazole-1-carboxylate?
The InChIKey is RQULQHRJOHPRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N4O5/c1-13(14-4-6-16(7-5-14)24-20(29)31-10-8-22)19(28)25-18-12-17(15-2-3-15)26-27(18)21(30)32-11-9-23/h4-7,12-13,15H,2-3,8-11H2,1H3,(H,24,29)(H,25,28).
What are the key properties of 2-chloroethyl 5-[2-[4-(2-chloroethoxycarbonylamino)phenyl]propanoylamino]-3-cyclopropylpyrazole-1-carboxylate?
2-chloroethyl 5-[2-[4-(2-chloroethoxycarbonylamino)phenyl]propanoylamino]-3-cyclopropylpyrazole-1-carboxylate has a molecular weight of 483.35 g/mol, XLogP of 4.51, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl 5-[2-[4-(2-chloroethoxycarbonylamino)phenyl]propanoylamino]-3-cyclopropylpyrazole-1-carboxylate is sourced from PubChem (CID 12043816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).