tert-butyl 4-[2-(4-ethoxyphenyl)-6-[(4-ethoxyphenyl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate

C33H39N5O5 — CID 46256764

IUPACtert-butyl 4-[2-(4-ethoxyphenyl)-6-[(4-ethoxyphenyl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESCCOc1ccc(NC(=O)c2cn3nc(-c4ccc(OCC)cc4)cc3nc2C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C33H39N5O5/c1-6-41-25-12-8-22(9-13-25)28-20-29-35-30(23-16-18-37(19-17-23)32(40)43-33(3,4)5)27(21-38(29)36-28)31(39)34-24-10-14-26(15-11-24)42-7-2/h8-15,20-21,23H,6-7,16-19H2,1-5H3,(H,34,39)
InChIKeyVIVSRMCJBVVUFH-UHFFFAOYSA-N
MW585.71 g/mol
LogP6.56
Rot. Bonds8

About tert-butyl 4-[2-(4-ethoxyphenyl)-6-[(4-ethoxyphenyl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate

tert-butyl 4-[2-(4-ethoxyphenyl)-6-[(4-ethoxyphenyl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (PubChem CID 46256764) has the molecular formula C33H39N5O5 and a molecular weight of 585.71 g/mol. Its IUPAC name is tert-butyl 4-[2-(4-ethoxyphenyl)-6-[(4-ethoxyphenyl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(4-ethoxyphenyl)-6-[(4-ethoxyphenyl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
PubChem CID46256764
Molecular FormulaC33H39N5O5
Molecular Weight585.71 g/mol
Exact Mass585.30
IUPAC Nametert-butyl 4-[2-(4-ethoxyphenyl)-6-[(4-ethoxyphenyl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESCCOc1ccc(NC(=O)c2cn3nc(-c4ccc(OCC)cc4)cc3nc2C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C33H39N5O5/c1-6-41-25-12-8-22(9-13-25)28-20-29-35-30(23-16-18-37(19-17-23)32(40)43-33(3,4)5)27(21-38(29)36-28)31(39)34-24-10-14-26(15-11-24)42-7-2/h8-15,20-21,23H,6-7,16-19H2,1-5H3,(H,34,39)
InChIKeyVIVSRMCJBVVUFH-UHFFFAOYSA-N
XLogP6.56
TPSA107.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.71
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N,2-bis(4-ethoxyphenyl)-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide;hydrochloride
CID 44522292
N-(2-chloro-4,6-dimethoxyphenyl)-2-(4-ethoxyphenyl)-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 20867396
tert-butyl 4-[4-[(3-ethoxyphenyl)carbamoylamino]phenyl]piperidine-1-carboxylate
CID 69452252
tert-butyl 4-[[4-[4-[(4-methoxycarbonylphenyl)carbamoyl]-2-pyridinyl]phenoxy]methyl]piperidine-1-carboxylate
CID 175160801
tert-butyl 4-[5-(ethylcarbamoyl)-2-methylpyrimidin-4-yl]piperidine-1-carboxylate
CID 118391853
tert-butyl 4-(6-ethoxy-2-pyridinyl)piperidine-1-carboxylate
CID 170079671
tert-butyl 4-[4-[(4-acetamidophenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 25024137
tert-butyl 4-[4-[(5-ethyl-2-phenyl-1,3-oxazole-4-carbonyl)amino]phenyl]piperidine-1-carboxylate
CID 67439696
ethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[1,5-a]pyridine-6-carboxylate
CID 155167042
tert-butyl 4-[5-(methylamino)-2-pyridinyl]piperidine-1-carboxylate
CID 167190668
1-[2-(4-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(4-ethoxyphenyl)piperidine-4-carboxamide
CID 46378480
tert-butyl 4-[4-[(4-fluorophenyl)carbamoyl]-1-(4-methoxyphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281184

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(4-ethoxyphenyl)-6-[(4-ethoxyphenyl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(4-ethoxyphenyl)-6-[(4-ethoxyphenyl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (CID 46256764) is tert-butyl 4-[2-(4-ethoxyphenyl)-6-[(4-ethoxyphenyl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(4-ethoxyphenyl)-6-[(4-ethoxyphenyl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(4-ethoxyphenyl)-6-[(4-ethoxyphenyl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is CCOc1ccc(NC(=O)c2cn3nc(-c4ccc(OCC)cc4)cc3nc2C2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[2-(4-ethoxyphenyl)-6-[(4-ethoxyphenyl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The InChIKey is VIVSRMCJBVVUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O5/c1-6-41-25-12-8-22(9-13-25)28-20-29-35-30(23-16-18-37(19-17-23)32(40)43-33(3,4)5)27(21-38(29)36-28)31(39)34-24-10-14-26(15-11-24)42-7-2/h8-15,20-21,23H,6-7,16-19H2,1-5H3,(H,34,39).
What are the key properties of tert-butyl 4-[2-(4-ethoxyphenyl)-6-[(4-ethoxyphenyl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[2-(4-ethoxyphenyl)-6-[(4-ethoxyphenyl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate has a molecular weight of 585.71 g/mol, XLogP of 6.56, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(4-ethoxyphenyl)-6-[(4-ethoxyphenyl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 46256764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).