ethyl 3-[3-tert-butyl-5-(cyclohexylcarbamoylamino)pyrazol-1-yl]naphthalene-1-carboxylate

C27H34N4O3 — CID 58851379

IUPACethyl 3-[3-tert-butyl-5-(cyclohexylcarbamoylamino)pyrazol-1-yl]naphthalene-1-carboxylate
SMILESCCOC(=O)c1cc(-n2nc(C(C)(C)C)cc2NC(=O)NC2CCCCC2)cc2ccccc12
InChIInChI=1S/C27H34N4O3/c1-5-34-25(32)22-16-20(15-18-11-9-10-14-21(18)22)31-24(17-23(30-31)27(2,3)4)29-26(33)28-19-12-7-6-8-13-19/h9-11,14-17,19H,5-8,12-13H2,1-4H3,(H2,28,29,33)
InChIKeyWZPOFWRNSJLZGU-UHFFFAOYSA-N
MW462.59 g/mol
LogP5.95
Rot. Bonds5

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

ethyl 3-[3-tert-butyl-5-(cyclohexylcarbamoylamino)pyrazol-1-yl]naphthalene-1-carboxylate (PubChem CID 58851379) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is ethyl 3-[3-tert-butyl-5-(cyclohexylcarbamoylamino)pyrazol-1-yl]naphthalene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3-tert-butyl-5-(cyclohexylcarbamoylamino)pyrazol-1-yl]naphthalene-1-carboxylate
PubChem CID58851379
Molecular FormulaC27H34N4O3
Molecular Weight462.59 g/mol
Exact Mass462.26
IUPAC Nameethyl 3-[3-tert-butyl-5-(cyclohexylcarbamoylamino)pyrazol-1-yl]naphthalene-1-carboxylate
SMILESCCOC(=O)c1cc(-n2nc(C(C)(C)C)cc2NC(=O)NC2CCCCC2)cc2ccccc12
InChIInChI=1S/C27H34N4O3/c1-5-34-25(32)22-16-20(15-18-11-9-10-14-21(18)22)31-24(17-23(30-31)27(2,3)4)29-26(33)28-19-12-7-6-8-13-19/h9-11,14-17,19H,5-8,12-13H2,1-4H3,(H2,28,29,33)
InChIKeyWZPOFWRNSJLZGU-UHFFFAOYSA-N
XLogP5.95
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 55.95
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-(cyclohexylcarbamoylamino)pyrazol-1-yl]naphthalene-1-carboxylate?
The IUPAC name of ethyl 3-[3-tert-butyl-5-(cyclohexylcarbamoylamino)pyrazol-1-yl]naphthalene-1-carboxylate (CID 58851379) is ethyl 3-[3-tert-butyl-5-(cyclohexylcarbamoylamino)pyrazol-1-yl]naphthalene-1-carboxylate.
What is the SMILES notation for ethyl 3-[3-tert-butyl-5-(cyclohexylcarbamoylamino)pyrazol-1-yl]naphthalene-1-carboxylate?
The canonical SMILES for ethyl 3-[3-tert-butyl-5-(cyclohexylcarbamoylamino)pyrazol-1-yl]naphthalene-1-carboxylate is CCOC(=O)c1cc(-n2nc(C(C)(C)C)cc2NC(=O)NC2CCCCC2)cc2ccccc12.
What is the InChIKey of ethyl 3-[3-tert-butyl-5-(cyclohexylcarbamoylamino)pyrazol-1-yl]naphthalene-1-carboxylate?
The InChIKey is WZPOFWRNSJLZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3/c1-5-34-25(32)22-16-20(15-18-11-9-10-14-21(18)22)31-24(17-23(30-31)27(2,3)4)29-26(33)28-19-12-7-6-8-13-19/h9-11,14-17,19H,5-8,12-13H2,1-4H3,(H2,28,29,33).
What are the key properties of ethyl 3-[3-tert-butyl-5-(cyclohexylcarbamoylamino)pyrazol-1-yl]naphthalene-1-carboxylate?
ethyl 3-[3-tert-butyl-5-(cyclohexylcarbamoylamino)pyrazol-1-yl]naphthalene-1-carboxylate has a molecular weight of 462.59 g/mol, XLogP of 5.95, 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-(cyclohexylcarbamoylamino)pyrazol-1-yl]naphthalene-1-carboxylate is sourced from PubChem (CID 58851379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).