methyl 5-[(2,3-diphenyl-3,4-dihydropyrazole-5-carbonyl)amino]pentanoate

C22H25N3O3 — CID 60590935

IUPACmethyl 5-[(2,3-diphenyl-3,4-dihydropyrazole-5-carbonyl)amino]pentanoate
SMILESCOC(=O)CCCCNC(=O)C1=NN(c2ccccc2)C(c2ccccc2)C1
InChIInChI=1S/C22H25N3O3/c1-28-21(26)14-8-9-15-23-22(27)19-16-20(17-10-4-2-5-11-17)25(24-19)18-12-6-3-7-13-18/h2-7,10-13,20H,8-9,14-16H2,1H3,(H,23,27)
InChIKeyDFAULSSIHPQDLE-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.45
Rot. Bonds8

About methyl 5-[(2,3-diphenyl-3,4-dihydropyrazole-5-carbonyl)amino]pentanoate

methyl 5-[(2,3-diphenyl-3,4-dihydropyrazole-5-carbonyl)amino]pentanoate (PubChem CID 60590935) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is methyl 5-[(2,3-diphenyl-3,4-dihydropyrazole-5-carbonyl)amino]pentanoate.

Molecular Properties

Compound Namemethyl 5-[(2,3-diphenyl-3,4-dihydropyrazole-5-carbonyl)amino]pentanoate
PubChem CID60590935
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Namemethyl 5-[(2,3-diphenyl-3,4-dihydropyrazole-5-carbonyl)amino]pentanoate
SMILESCOC(=O)CCCCNC(=O)C1=NN(c2ccccc2)C(c2ccccc2)C1
InChIInChI=1S/C22H25N3O3/c1-28-21(26)14-8-9-15-23-22(27)19-16-20(17-10-4-2-5-11-17)25(24-19)18-12-6-3-7-13-18/h2-7,10-13,20H,8-9,14-16H2,1H3,(H,23,27)
InChIKeyDFAULSSIHPQDLE-UHFFFAOYSA-N
XLogP3.45
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-2,3-diphenyl-N-(3-pyrazol-1-ylpropyl)-3,4-dihydropyrazole-5-carboxamide
CID 37392411
methyl 2-[(2,3-diphenyl-3,4-dihydropyrazole-5-carbonyl)-(2-methoxy-2-oxoethyl)amino]acetate
CID 56580467
(3S)-N-ethoxy-2,3-diphenyl-3,4-dihydropyrazole-5-carboxamide
CID 36628252
methyl 4-[[(5R)-5-phenyl-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]butanoate
CID 94463007
(3R)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3-diphenyl-3,4-dihydropyrazole-5-carboxamide
CID 97008607
(3S)-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]-2,3-diphenyl-3,4-dihydropyrazole-5-carboxamide
CID 25472948
N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2,3-diphenyl-3,4-dihydropyrazole-5-carboxamide
CID 56543801
ethyl 4-[(2,3-diphenyl-3,4-dihydropyrazole-5-carbonyl)amino]piperidine-1-carboxylate
CID 55561596
sodium 2,3-diphenyl-3,4-dihydropyrazole-5-carboxylate
CID 24844262
(3S)-N-(1-methylpyrazol-3-yl)-2,3-diphenyl-3,4-dihydropyrazole-5-carboxamide
CID 36625724
2,3-diphenyl-N-(1,3-thiazol-2-yl)-3,4-dihydropyrazole-5-carboxamide
CID 42888150
methyl 7-[(4-methoxy-1-phenylpyrazole-3-carbonyl)amino]heptanoate
CID 36624024

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2,3-diphenyl-3,4-dihydropyrazole-5-carbonyl)amino]pentanoate?
The IUPAC name of methyl 5-[(2,3-diphenyl-3,4-dihydropyrazole-5-carbonyl)amino]pentanoate (CID 60590935) is methyl 5-[(2,3-diphenyl-3,4-dihydropyrazole-5-carbonyl)amino]pentanoate.
What is the SMILES notation for methyl 5-[(2,3-diphenyl-3,4-dihydropyrazole-5-carbonyl)amino]pentanoate?
The canonical SMILES for methyl 5-[(2,3-diphenyl-3,4-dihydropyrazole-5-carbonyl)amino]pentanoate is COC(=O)CCCCNC(=O)C1=NN(c2ccccc2)C(c2ccccc2)C1.
What is the InChIKey of methyl 5-[(2,3-diphenyl-3,4-dihydropyrazole-5-carbonyl)amino]pentanoate?
The InChIKey is DFAULSSIHPQDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-28-21(26)14-8-9-15-23-22(27)19-16-20(17-10-4-2-5-11-17)25(24-19)18-12-6-3-7-13-18/h2-7,10-13,20H,8-9,14-16H2,1H3,(H,23,27).
What are the key properties of methyl 5-[(2,3-diphenyl-3,4-dihydropyrazole-5-carbonyl)amino]pentanoate?
methyl 5-[(2,3-diphenyl-3,4-dihydropyrazole-5-carbonyl)amino]pentanoate has a molecular weight of 379.46 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2,3-diphenyl-3,4-dihydropyrazole-5-carbonyl)amino]pentanoate is sourced from PubChem (CID 60590935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).