ethyl 3-(3-anilinopropylcarbamoyl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate

C22H26N4O3 — CID 56586356

IUPACethyl 3-(3-anilinopropylcarbamoyl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)C(C(=O)NCCCNc2ccccc2)C1
InChIInChI=1S/C22H26N4O3/c1-2-29-22(28)19-16-20(26(25-19)18-12-7-4-8-13-18)21(27)24-15-9-14-23-17-10-5-3-6-11-17/h3-8,10-13,20,23H,2,9,14-16H2,1H3,(H,24,27)
InChIKeyQZMDYFCSITWERM-UHFFFAOYSA-N
MW394.48 g/mol
LogP2.80
Rot. Bonds9

About ethyl 3-(3-anilinopropylcarbamoyl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate

ethyl 3-(3-anilinopropylcarbamoyl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate (PubChem CID 56586356) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is ethyl 3-(3-anilinopropylcarbamoyl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-anilinopropylcarbamoyl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate
PubChem CID56586356
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Nameethyl 3-(3-anilinopropylcarbamoyl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)C(C(=O)NCCCNc2ccccc2)C1
InChIInChI=1S/C22H26N4O3/c1-2-29-22(28)19-16-20(26(25-19)18-12-7-4-8-13-18)21(27)24-15-9-14-23-17-10-5-3-6-11-17/h3-8,10-13,20,23H,2,9,14-16H2,1H3,(H,24,27)
InChIKeyQZMDYFCSITWERM-UHFFFAOYSA-N
XLogP2.80
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-anilinopropylcarbamoyl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The IUPAC name of ethyl 3-(3-anilinopropylcarbamoyl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate (CID 56586356) is ethyl 3-(3-anilinopropylcarbamoyl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(3-anilinopropylcarbamoyl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-(3-anilinopropylcarbamoyl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate is CCOC(=O)C1=NN(c2ccccc2)C(C(=O)NCCCNc2ccccc2)C1.
What is the InChIKey of ethyl 3-(3-anilinopropylcarbamoyl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The InChIKey is QZMDYFCSITWERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-2-29-22(28)19-16-20(26(25-19)18-12-7-4-8-13-18)21(27)24-15-9-14-23-17-10-5-3-6-11-17/h3-8,10-13,20,23H,2,9,14-16H2,1H3,(H,24,27).
What are the key properties of ethyl 3-(3-anilinopropylcarbamoyl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
ethyl 3-(3-anilinopropylcarbamoyl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate has a molecular weight of 394.48 g/mol, XLogP of 2.80, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-anilinopropylcarbamoyl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 56586356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).