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

C27H27FN4O3 — CID 67272461

IUPACethyl 3-[3-tert-butyl-5-[(4-fluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalene-1-carboxylate
SMILESCCOC(=O)c1cc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(F)cc2)cc2ccccc12
InChIInChI=1S/C27H27FN4O3/c1-5-35-25(33)22-15-20(14-17-8-6-7-9-21(17)22)32-24(16-23(31-32)27(2,3)4)30-26(34)29-19-12-10-18(28)11-13-19/h6-16H,5H2,1-4H3,(H2,29,30,34)
InChIKeyWIPFGYWNKSEZJM-UHFFFAOYSA-N
MW474.54 g/mol
LogP6.28
Rot. Bonds5

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

ethyl 3-[3-tert-butyl-5-[(4-fluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalene-1-carboxylate (PubChem CID 67272461) has the molecular formula C27H27FN4O3 and a molecular weight of 474.54 g/mol. Its IUPAC name is ethyl 3-[3-tert-butyl-5-[(4-fluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3-tert-butyl-5-[(4-fluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalene-1-carboxylate
PubChem CID67272461
Molecular FormulaC27H27FN4O3
Molecular Weight474.54 g/mol
Exact Mass474.21
IUPAC Nameethyl 3-[3-tert-butyl-5-[(4-fluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalene-1-carboxylate
SMILESCCOC(=O)c1cc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(F)cc2)cc2ccccc12
InChIInChI=1S/C27H27FN4O3/c1-5-35-25(33)22-15-20(14-17-8-6-7-9-21(17)22)32-24(16-23(31-32)27(2,3)4)30-26(34)29-19-12-10-18(28)11-13-19/h6-16H,5H2,1-4H3,(H2,29,30,34)
InChIKeyWIPFGYWNKSEZJM-UHFFFAOYSA-N
XLogP6.28
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.54
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(8a) BIRB796
CID 57339869
[2-Oxo-2-[[2-phenyl-5-(2,4,5-trimethylphenyl)pyrazol-3-yl]amino]ethyl] 4-cyanobenzoate
CID 2531633
[2-Oxidanylidene-2-[[2-phenyl-5-(2,4,5-trimethylphenyl)pyrazol-3-yl]amino]ethyl] 4-(2-cyanoethanoylamino)benzoate
CID 24978648
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
1-[3-Tert-butyl-1-[4-(hydroxymethyl)naphthalen-2-yl]pyrazol-5-yl]-3-(2,4,5-trifluorophenyl)urea
CID 11857103
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
Methyl 3-{4-[(2-{[({[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]amino}carbonyl)amino]methyl}-4-fluorobenzyl)oxy]-3-chloro-6-methyl-2-oxopyridin-1(2H)-yl}-4-methylbenzoate
CID 24876401
methyl 3-{3-bromo-4-[(2-{[({[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]amino}carbonyl)amino]methyl}-4-fluorobenzyl)oxy]-6-methyl-2-oxopyridin-1(2H)-yl}-4-methylbenzoate
CID 24876404
3-[4-[[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-N,4-dimethylbenzamide
CID 24876640

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-tert-butyl-5-[(4-fluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalene-1-carboxylate?
The IUPAC name of ethyl 3-[3-tert-butyl-5-[(4-fluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalene-1-carboxylate (CID 67272461) is ethyl 3-[3-tert-butyl-5-[(4-fluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalene-1-carboxylate.
What is the SMILES notation for ethyl 3-[3-tert-butyl-5-[(4-fluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalene-1-carboxylate?
The canonical SMILES for ethyl 3-[3-tert-butyl-5-[(4-fluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalene-1-carboxylate is CCOC(=O)c1cc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(F)cc2)cc2ccccc12.
What is the InChIKey of ethyl 3-[3-tert-butyl-5-[(4-fluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalene-1-carboxylate?
The InChIKey is WIPFGYWNKSEZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O3/c1-5-35-25(33)22-15-20(14-17-8-6-7-9-21(17)22)32-24(16-23(31-32)27(2,3)4)30-26(34)29-19-12-10-18(28)11-13-19/h6-16H,5H2,1-4H3,(H2,29,30,34).
What are the key properties of ethyl 3-[3-tert-butyl-5-[(4-fluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalene-1-carboxylate?
ethyl 3-[3-tert-butyl-5-[(4-fluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalene-1-carboxylate has a molecular weight of 474.54 g/mol, XLogP of 6.28, 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-[(4-fluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalene-1-carboxylate is sourced from PubChem (CID 67272461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).