ethyl 3-[3-tert-butyl-5-[(2,3,4-trifluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalene-1-carboxylate

C27H25F3N4O3 — CID 67272780

IUPACethyl 3-[3-tert-butyl-5-[(2,3,4-trifluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalene-1-carboxylate
SMILESCCOC(=O)c1cc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(F)c(F)c2F)cc2ccccc12
InChIInChI=1S/C27H25F3N4O3/c1-5-37-25(35)18-13-16(12-15-8-6-7-9-17(15)18)34-22(14-21(33-34)27(2,3)4)32-26(36)31-20-11-10-19(28)23(29)24(20)30/h6-14H,5H2,1-4H3,(H2,31,32,36)
InChIKeyOKQZSMUHJVVIQD-UHFFFAOYSA-N
MW510.52 g/mol
LogP6.56
Rot. Bonds5

About ethyl 3-[3-tert-butyl-5-[(2,3,4-trifluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalene-1-carboxylate

ethyl 3-[3-tert-butyl-5-[(2,3,4-trifluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalene-1-carboxylate (PubChem CID 67272780) has the molecular formula C27H25F3N4O3 and a molecular weight of 510.52 g/mol. Its IUPAC name is ethyl 3-[3-tert-butyl-5-[(2,3,4-trifluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3-tert-butyl-5-[(2,3,4-trifluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalene-1-carboxylate
PubChem CID67272780
Molecular FormulaC27H25F3N4O3
Molecular Weight510.52 g/mol
Exact Mass510.19
IUPAC Nameethyl 3-[3-tert-butyl-5-[(2,3,4-trifluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalene-1-carboxylate
SMILESCCOC(=O)c1cc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(F)c(F)c2F)cc2ccccc12
InChIInChI=1S/C27H25F3N4O3/c1-5-37-25(35)18-13-16(12-15-8-6-7-9-17(15)18)34-22(14-21(33-34)27(2,3)4)32-26(36)31-20-11-10-19(28)23(29)24(20)30/h6-14H,5H2,1-4H3,(H2,31,32,36)
InChIKeyOKQZSMUHJVVIQD-UHFFFAOYSA-N
XLogP6.56
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.52
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[2-Oxo-2-[[2-phenyl-5-(2,4,5-trimethylphenyl)pyrazol-3-yl]amino]ethyl] 4-cyanobenzoate
CID 2531633
1-[3-Tert-butyl-1-[4-(hydroxymethyl)naphthalen-2-yl]pyrazol-5-yl]-3-(2,3,5-trifluorophenyl)urea
CID 11853188
1-[3-Tert-butyl-1-[4-(hydroxymethyl)naphthalen-2-yl]pyrazol-5-yl]-3-(3,4,5-trifluorophenyl)urea
CID 11853191
1-[3-Tert-butyl-1-[4-(hydroxymethyl)naphthalen-2-yl]pyrazol-5-yl]-3-(3,5-difluorophenyl)urea
CID 11853193
2-[3-[3-Tert-butyl-5-[(3,5-difluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalen-1-yl]acetamide
CID 11853431
2-[3-[3-Tert-butyl-5-[(2,5-difluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalen-1-yl]acetamide
CID 11853432
2-[3-[3-Tert-butyl-5-[(2,4,5-trifluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalen-1-yl]acetamide
CID 11856844
2-[3-[3-Tert-butyl-5-[(2,3,4-trifluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalen-1-yl]acetamide
CID 11857102
1-[3-Tert-butyl-1-[4-(hydroxymethyl)naphthalen-2-yl]pyrazol-5-yl]-3-(2,4,5-trifluorophenyl)urea
CID 11857103
2-[3-[3-Tert-butyl-5-[(2,3,5-trifluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalen-1-yl]acetamide
CID 11857106
ethyl 3-{3-t-butyl-5-[3-(4-fluorophenyl)ureido)-1H-pyrazol-1-yl}benzoate
CID 21867343
3-[3-bromo-4-[[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-6-methyl-2-oxo-1-pyridinyl]-N,4-dimethylbenzamide
CID 24875611

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-tert-butyl-5-[(2,3,4-trifluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalene-1-carboxylate?
The IUPAC name of ethyl 3-[3-tert-butyl-5-[(2,3,4-trifluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalene-1-carboxylate (CID 67272780) is ethyl 3-[3-tert-butyl-5-[(2,3,4-trifluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalene-1-carboxylate.
What is the SMILES notation for ethyl 3-[3-tert-butyl-5-[(2,3,4-trifluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalene-1-carboxylate?
The canonical SMILES for ethyl 3-[3-tert-butyl-5-[(2,3,4-trifluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalene-1-carboxylate is CCOC(=O)c1cc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(F)c(F)c2F)cc2ccccc12.
What is the InChIKey of ethyl 3-[3-tert-butyl-5-[(2,3,4-trifluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalene-1-carboxylate?
The InChIKey is OKQZSMUHJVVIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O3/c1-5-37-25(35)18-13-16(12-15-8-6-7-9-17(15)18)34-22(14-21(33-34)27(2,3)4)32-26(36)31-20-11-10-19(28)23(29)24(20)30/h6-14H,5H2,1-4H3,(H2,31,32,36).
What are the key properties of ethyl 3-[3-tert-butyl-5-[(2,3,4-trifluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalene-1-carboxylate?
ethyl 3-[3-tert-butyl-5-[(2,3,4-trifluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalene-1-carboxylate has a molecular weight of 510.52 g/mol, XLogP of 6.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-tert-butyl-5-[(2,3,4-trifluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalene-1-carboxylate is sourced from PubChem (CID 67272780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).