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

C27H26F2N4O3 — CID 58851744

IUPACethyl 3-[3-tert-butyl-5-[(2,4-difluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalene-1-carboxylate
SMILESCCOC(=O)c1cc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(F)cc2F)cc2ccccc12
InChIInChI=1S/C27H26F2N4O3/c1-5-36-25(34)20-14-18(12-16-8-6-7-9-19(16)20)33-24(15-23(32-33)27(2,3)4)31-26(35)30-22-11-10-17(28)13-21(22)29/h6-15H,5H2,1-4H3,(H2,30,31,35)
InChIKeySMTNTJZORNNBCL-UHFFFAOYSA-N
MW492.53 g/mol
LogP6.42
Rot. Bonds5

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

ethyl 3-[3-tert-butyl-5-[(2,4-difluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalene-1-carboxylate (PubChem CID 58851744) has the molecular formula C27H26F2N4O3 and a molecular weight of 492.53 g/mol. Its IUPAC name is ethyl 3-[3-tert-butyl-5-[(2,4-difluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3-tert-butyl-5-[(2,4-difluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalene-1-carboxylate
PubChem CID58851744
Molecular FormulaC27H26F2N4O3
Molecular Weight492.53 g/mol
Exact Mass492.20
IUPAC Nameethyl 3-[3-tert-butyl-5-[(2,4-difluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalene-1-carboxylate
SMILESCCOC(=O)c1cc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(F)cc2F)cc2ccccc12
InChIInChI=1S/C27H26F2N4O3/c1-5-36-25(34)20-14-18(12-16-8-6-7-9-19(16)20)33-24(15-23(32-33)27(2,3)4)31-26(35)30-22-11-10-17(28)13-21(22)29/h6-15H,5H2,1-4H3,(H2,30,31,35)
InChIKeySMTNTJZORNNBCL-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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-tert-butyl-5-[(2,4-difluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalene-1-carboxylate?
The IUPAC name of ethyl 3-[3-tert-butyl-5-[(2,4-difluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalene-1-carboxylate (CID 58851744) is ethyl 3-[3-tert-butyl-5-[(2,4-difluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalene-1-carboxylate.
What is the SMILES notation for ethyl 3-[3-tert-butyl-5-[(2,4-difluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalene-1-carboxylate?
The canonical SMILES for ethyl 3-[3-tert-butyl-5-[(2,4-difluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalene-1-carboxylate is CCOC(=O)c1cc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(F)cc2F)cc2ccccc12.
What is the InChIKey of ethyl 3-[3-tert-butyl-5-[(2,4-difluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalene-1-carboxylate?
The InChIKey is SMTNTJZORNNBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N4O3/c1-5-36-25(34)20-14-18(12-16-8-6-7-9-19(16)20)33-24(15-23(32-33)27(2,3)4)31-26(35)30-22-11-10-17(28)13-21(22)29/h6-15H,5H2,1-4H3,(H2,30,31,35).
What are the key properties of ethyl 3-[3-tert-butyl-5-[(2,4-difluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalene-1-carboxylate?
ethyl 3-[3-tert-butyl-5-[(2,4-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-[(2,4-difluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalene-1-carboxylate is sourced from PubChem (CID 58851744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).