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

C27H26F2N4O3 — CID 67271718

IUPACethyl 3-[3-tert-butyl-5-[(3,5-difluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalene-1-carboxylate
SMILESCCOC(=O)c1cc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cc(F)cc(F)c2)cc2ccccc12
InChIInChI=1S/C27H26F2N4O3/c1-5-36-25(34)22-14-20(10-16-8-6-7-9-21(16)22)33-24(15-23(32-33)27(2,3)4)31-26(35)30-19-12-17(28)11-18(29)13-19/h6-15H,5H2,1-4H3,(H2,30,31,35)
InChIKeyHTNJDVJUVLJKNR-UHFFFAOYSA-N
MW492.53 g/mol
LogP6.42
Rot. Bonds5

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

ethyl 3-[3-tert-butyl-5-[(3,5-difluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalene-1-carboxylate (PubChem CID 67271718) has the molecular formula C27H26F2N4O3 and a molecular weight of 492.53 g/mol. Its IUPAC name is ethyl 3-[3-tert-butyl-5-[(3,5-difluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3-tert-butyl-5-[(3,5-difluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalene-1-carboxylate
PubChem CID67271718
Molecular FormulaC27H26F2N4O3
Molecular Weight492.53 g/mol
Exact Mass492.20
IUPAC Nameethyl 3-[3-tert-butyl-5-[(3,5-difluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalene-1-carboxylate
SMILESCCOC(=O)c1cc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cc(F)cc(F)c2)cc2ccccc12
InChIInChI=1S/C27H26F2N4O3/c1-5-36-25(34)22-14-20(10-16-8-6-7-9-21(16)22)33-24(15-23(32-33)27(2,3)4)31-26(35)30-19-12-17(28)11-18(29)13-19/h6-15H,5H2,1-4H3,(H2,30,31,35)
InChIKeyHTNJDVJUVLJKNR-UHFFFAOYSA-N
XLogP6.42
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.53
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-[(3,5-difluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalene-1-carboxylate?
The IUPAC name of ethyl 3-[3-tert-butyl-5-[(3,5-difluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalene-1-carboxylate (CID 67271718) is ethyl 3-[3-tert-butyl-5-[(3,5-difluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalene-1-carboxylate.
What is the SMILES notation for ethyl 3-[3-tert-butyl-5-[(3,5-difluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalene-1-carboxylate?
The canonical SMILES for ethyl 3-[3-tert-butyl-5-[(3,5-difluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalene-1-carboxylate is CCOC(=O)c1cc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cc(F)cc(F)c2)cc2ccccc12.
What is the InChIKey of ethyl 3-[3-tert-butyl-5-[(3,5-difluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalene-1-carboxylate?
The InChIKey is HTNJDVJUVLJKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N4O3/c1-5-36-25(34)22-14-20(10-16-8-6-7-9-21(16)22)33-24(15-23(32-33)27(2,3)4)31-26(35)30-19-12-17(28)11-18(29)13-19/h6-15H,5H2,1-4H3,(H2,30,31,35).
What are the key properties of ethyl 3-[3-tert-butyl-5-[(3,5-difluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalene-1-carboxylate?
ethyl 3-[3-tert-butyl-5-[(3,5-difluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalene-1-carboxylate has a molecular weight of 492.53 g/mol, XLogP of 6.42, 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-[(3,5-difluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalene-1-carboxylate is sourced from PubChem (CID 67271718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).