methyl N-[5-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]-3,4-dihydropyrazol-4-yl]-N-prop-2-ynylcarbamate

C23H20ClF3N4O4 — CID 139633786

IUPACmethyl N-[5-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]-3,4-dihydropyrazol-4-yl]-N-prop-2-ynylcarbamate
SMILESC#CCN(C(=O)OC)C1CN(CC(=O)Nc2ccc(OC(F)(F)F)cc2)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C23H20ClF3N4O4/c1-3-12-31(22(33)34-2)19-13-30(29-21(19)15-4-6-16(24)7-5-15)14-20(32)28-17-8-10-18(11-9-17)35-23(25,26)27/h1,4-11,19H,12-14H2,2H3,(H,28,32)
InChIKeyCCEBXFKBTYPFAP-UHFFFAOYSA-N
MW508.88 g/mol
LogP3.97
Rot. Bonds7

About methyl N-[5-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]-3,4-dihydropyrazol-4-yl]-N-prop-2-ynylcarbamate

methyl N-[5-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]-3,4-dihydropyrazol-4-yl]-N-prop-2-ynylcarbamate (PubChem CID 139633786) has the molecular formula C23H20ClF3N4O4 and a molecular weight of 508.88 g/mol. Its IUPAC name is methyl N-[5-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]-3,4-dihydropyrazol-4-yl]-N-prop-2-ynylcarbamate.

Molecular Properties

Compound Namemethyl N-[5-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]-3,4-dihydropyrazol-4-yl]-N-prop-2-ynylcarbamate
PubChem CID139633786
Molecular FormulaC23H20ClF3N4O4
Molecular Weight508.88 g/mol
Exact Mass508.11
IUPAC Namemethyl N-[5-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]-3,4-dihydropyrazol-4-yl]-N-prop-2-ynylcarbamate
SMILESC#CCN(C(=O)OC)C1CN(CC(=O)Nc2ccc(OC(F)(F)F)cc2)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C23H20ClF3N4O4/c1-3-12-31(22(33)34-2)19-13-30(29-21(19)15-4-6-16(24)7-5-15)14-20(32)28-17-8-10-18(11-9-17)35-23(25,26)27/h1,4-11,19H,12-14H2,2H3,(H,28,32)
InChIKeyCCEBXFKBTYPFAP-UHFFFAOYSA-N
XLogP3.97
TPSA83.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.88
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorophenyl)-2-[5-(4-chlorophenyl)-4-ethyl-3,4-dihydropyrazol-2-yl]acetamide
CID 139656805
N-[4-(trifluoromethoxy)phenyl]-2-[5-[4-(trifluoromethoxy)phenyl]-4-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydropyrazol-2-yl]acetamide
CID 139628081
2-[4-[ethyl(methyl)amino]-5-(4-propoxyphenyl)-3,4-dihydropyrazol-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 139633805
methyl N-[3-(4-chlorophenyl)-1-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]pyrazolidin-4-yl]-N-methylcarbamate
CID 139830084
2-[4-[2,6-bis(trifluoromethyl)-4-pyridinyl]-5-phenyl-3,4-dihydropyrazol-2-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 139628110
2-[4-(7-chloroquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 139628114
2-[5-(4-fluorophenyl)-4-(6-fluoro-2-pyridinyl)-3,4-dihydropyrazol-2-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 139628072
methyl 4-[[2-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]acetyl]amino]benzoate
CID 139656451
ethyl 5-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-4-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-4-carboxylate
CID 139656873
2-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-[4-(difluoromethoxy)phenyl]acetamide
CID 139656682
N-(4-chlorophenyl)-2-[5-(4-fluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydropyrazol-2-yl]acetamide
CID 139628128
2-(4-chlorophenyl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 2678277

Frequently Asked Questions

What is the IUPAC name of methyl N-[5-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]-3,4-dihydropyrazol-4-yl]-N-prop-2-ynylcarbamate?
The IUPAC name of methyl N-[5-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]-3,4-dihydropyrazol-4-yl]-N-prop-2-ynylcarbamate (CID 139633786) is methyl N-[5-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]-3,4-dihydropyrazol-4-yl]-N-prop-2-ynylcarbamate.
What is the SMILES notation for methyl N-[5-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]-3,4-dihydropyrazol-4-yl]-N-prop-2-ynylcarbamate?
The canonical SMILES for methyl N-[5-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]-3,4-dihydropyrazol-4-yl]-N-prop-2-ynylcarbamate is C#CCN(C(=O)OC)C1CN(CC(=O)Nc2ccc(OC(F)(F)F)cc2)N=C1c1ccc(Cl)cc1.
What is the InChIKey of methyl N-[5-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]-3,4-dihydropyrazol-4-yl]-N-prop-2-ynylcarbamate?
The InChIKey is CCEBXFKBTYPFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N4O4/c1-3-12-31(22(33)34-2)19-13-30(29-21(19)15-4-6-16(24)7-5-15)14-20(32)28-17-8-10-18(11-9-17)35-23(25,26)27/h1,4-11,19H,12-14H2,2H3,(H,28,32).
What are the key properties of methyl N-[5-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]-3,4-dihydropyrazol-4-yl]-N-prop-2-ynylcarbamate?
methyl N-[5-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]-3,4-dihydropyrazol-4-yl]-N-prop-2-ynylcarbamate has a molecular weight of 508.88 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[5-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]-3,4-dihydropyrazol-4-yl]-N-prop-2-ynylcarbamate is sourced from PubChem (CID 139633786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).