ethyl 4-[5-[(2-fluorobenzoyl)amino]-1-phenylpyrazole-4-carbonyl]piperazine-1-carboxylate

C24H24FN5O4 — CID 2920111

IUPACethyl 4-[5-[(2-fluorobenzoyl)amino]-1-phenylpyrazole-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cnn(-c3ccccc3)c2NC(=O)c2ccccc2F)CC1
InChIInChI=1S/C24H24FN5O4/c1-2-34-24(33)29-14-12-28(13-15-29)23(32)19-16-26-30(17-8-4-3-5-9-17)21(19)27-22(31)18-10-6-7-11-20(18)25/h3-11,16H,2,12-15H2,1H3,(H,27,31)
InChIKeyYCCNEQVIZWJBOU-UHFFFAOYSA-N
MW465.49 g/mol
LogP3.18
Rot. Bonds5

About ethyl 4-[5-[(2-fluorobenzoyl)amino]-1-phenylpyrazole-4-carbonyl]piperazine-1-carboxylate

ethyl 4-[5-[(2-fluorobenzoyl)amino]-1-phenylpyrazole-4-carbonyl]piperazine-1-carboxylate (PubChem CID 2920111) has the molecular formula C24H24FN5O4 and a molecular weight of 465.49 g/mol. Its IUPAC name is ethyl 4-[5-[(2-fluorobenzoyl)amino]-1-phenylpyrazole-4-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-[(2-fluorobenzoyl)amino]-1-phenylpyrazole-4-carbonyl]piperazine-1-carboxylate
PubChem CID2920111
Molecular FormulaC24H24FN5O4
Molecular Weight465.49 g/mol
Exact Mass465.18
IUPAC Nameethyl 4-[5-[(2-fluorobenzoyl)amino]-1-phenylpyrazole-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cnn(-c3ccccc3)c2NC(=O)c2ccccc2F)CC1
InChIInChI=1S/C24H24FN5O4/c1-2-34-24(33)29-14-12-28(13-15-29)23(32)19-16-26-30(17-8-4-3-5-9-17)21(19)27-22(31)18-10-6-7-11-20(18)25/h3-11,16H,2,12-15H2,1H3,(H,27,31)
InChIKeyYCCNEQVIZWJBOU-UHFFFAOYSA-N
XLogP3.18
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclopropyl-3-((1-(2,4-difluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1H-pyrazolo(3,4-b)pyridin-4-yl)amino)-4-methylbenzamide
CID 42647297
SR-318
CID 139030333
5-Amino-1-(4-fluorophenyl)-4-[3-(3-morpholin-4-ylprop-1-ynyl)benzoyl]pyrazole
CID 9953051
1-(4-fluorophenyl)-4-({3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl}carbonyl)-1H-pyrazol-5-amine
CID 11531595
1-(4-fluorophenyl)-4-{[3-(4-methylpiperazin-1-yl)phenyl]carbonyl}-1H-pyrazol-5-amine
CID 11567867
4-[(4-Acetylphenyl)methyl]-5-(3,4-difluoroanilino)-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
CID 86279223
7,8-Dihydro-2-(4-acetylbenzyl)-3-(4-fluorophenylamino)-5,7,7-trimethyl-[2H]-imidazo-[1,2-a]pyrazolo[4,3-e]pyrimidin-4(5H)-one
CID 90409046
N-cyclopropyl-3-(1-(2,5-difluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-4-ylamino)-4-methylbenzamide
CID 25271186
18-[3-(Piperazine-1-carbonyl)anilino]-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one
CID 135907028
8-[4-[2-[(4-Fluorophenyl)methyl-Methyl-Amino]ethyl]pyrazol-1-Yl]-3~{h}-Pyrido[3,4-D]pyrimidin-4-One
CID 135567108
5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-oxidanylidene-1-(pentan-3-ylamino)butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
CID 145994397
5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-(3-methylbutylamino)-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
CID 145994398

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(2-fluorobenzoyl)amino]-1-phenylpyrazole-4-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[5-[(2-fluorobenzoyl)amino]-1-phenylpyrazole-4-carbonyl]piperazine-1-carboxylate (CID 2920111) is ethyl 4-[5-[(2-fluorobenzoyl)amino]-1-phenylpyrazole-4-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-[(2-fluorobenzoyl)amino]-1-phenylpyrazole-4-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[5-[(2-fluorobenzoyl)amino]-1-phenylpyrazole-4-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2cnn(-c3ccccc3)c2NC(=O)c2ccccc2F)CC1.
What is the InChIKey of ethyl 4-[5-[(2-fluorobenzoyl)amino]-1-phenylpyrazole-4-carbonyl]piperazine-1-carboxylate?
The InChIKey is YCCNEQVIZWJBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O4/c1-2-34-24(33)29-14-12-28(13-15-29)23(32)19-16-26-30(17-8-4-3-5-9-17)21(19)27-22(31)18-10-6-7-11-20(18)25/h3-11,16H,2,12-15H2,1H3,(H,27,31).
What are the key properties of ethyl 4-[5-[(2-fluorobenzoyl)amino]-1-phenylpyrazole-4-carbonyl]piperazine-1-carboxylate?
ethyl 4-[5-[(2-fluorobenzoyl)amino]-1-phenylpyrazole-4-carbonyl]piperazine-1-carboxylate has a molecular weight of 465.49 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[(2-fluorobenzoyl)amino]-1-phenylpyrazole-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 2920111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).