ethyl 4-[4-(5-bromopyrazol-1-yl)piperidin-1-yl]azepane-1-carboxylate;ethylcyclopropane;ethyl 4-[4-[5-(cyclopropylmethylcarbamoyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate

C44H72BrN9O5 — CID 159013225

IUPACethyl 4-[4-(5-bromopyrazol-1-yl)piperidin-1-yl]azepane-1-carboxylate;ethylcyclopropane;ethyl 4-[4-[5-(cyclopropylmethylcarbamoyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate
SMILESCCC1CC1.CCOC(=O)N1CCCC(N2CCC(n3nccc3Br)CC2)CC1.CCOC(=O)N1CCCC(N2CCC(n3nccc3C(=O)NCC3CC3)CC2)CC1
InChIInChI=1S/C22H35N5O3.C17H27BrN4O2.C5H10/c1-2-30-22(29)26-12-3-4-18(8-15-26)25-13-9-19(10-14-25)27-20(7-11-24-27)21(28)23-16-17-5-6-17;1-2-24-17(23)21-10-3-4-14(6-13-21)20-11-7-15(8-12-20)22-16(18)5-9-19-22;1-2-5-3-4-5/h7,11,17-19H,2-6,8-10,12-16H2,1H3,(H,23,28);5,9,14-15H,2-4,6-8,10-13H2,1H3;5H,2-4H2,1H3
InChIKeyJSTLGONPRBFMNL-UHFFFAOYSA-N
MW887.02 g/mol
LogP7.77
Rot. Bonds10

About ethyl 4-[4-(5-bromopyrazol-1-yl)piperidin-1-yl]azepane-1-carboxylate;ethylcyclopropane;ethyl 4-[4-[5-(cyclopropylmethylcarbamoyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate

ethyl 4-[4-(5-bromopyrazol-1-yl)piperidin-1-yl]azepane-1-carboxylate;ethylcyclopropane;ethyl 4-[4-[5-(cyclopropylmethylcarbamoyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate (PubChem CID 159013225) has the molecular formula C44H72BrN9O5 and a molecular weight of 887.02 g/mol. Its IUPAC name is ethyl 4-[4-(5-bromopyrazol-1-yl)piperidin-1-yl]azepane-1-carboxylate;ethylcyclopropane;ethyl 4-[4-[5-(cyclopropylmethylcarbamoyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(5-bromopyrazol-1-yl)piperidin-1-yl]azepane-1-carboxylate;ethylcyclopropane;ethyl 4-[4-[5-(cyclopropylmethylcarbamoyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate
PubChem CID159013225
Molecular FormulaC44H72BrN9O5
Molecular Weight887.02 g/mol
Exact Mass885.48
IUPAC Nameethyl 4-[4-(5-bromopyrazol-1-yl)piperidin-1-yl]azepane-1-carboxylate;ethylcyclopropane;ethyl 4-[4-[5-(cyclopropylmethylcarbamoyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate
SMILESCCC1CC1.CCOC(=O)N1CCCC(N2CCC(n3nccc3Br)CC2)CC1.CCOC(=O)N1CCCC(N2CCC(n3nccc3C(=O)NCC3CC3)CC2)CC1
InChIInChI=1S/C22H35N5O3.C17H27BrN4O2.C5H10/c1-2-30-22(29)26-12-3-4-18(8-15-26)25-13-9-19(10-14-25)27-20(7-11-24-27)21(28)23-16-17-5-6-17;1-2-24-17(23)21-10-3-4-14(6-13-21)20-11-7-15(8-12-20)22-16(18)5-9-19-22;1-2-5-3-4-5/h7,11,17-19H,2-6,8-10,12-16H2,1H3,(H,23,28);5,9,14-15H,2-4,6-8,10-13H2,1H3;5H,2-4H2,1H3
InChIKeyJSTLGONPRBFMNL-UHFFFAOYSA-N
XLogP7.77
TPSA130.30 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500887.02
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze ethyl 4-[4-(5-bromopyrazol-1-yl)piperidin-1-yl]azepane-1-carboxylate;ethylcyclopropane;ethyl 4-[4-[5-(cyclopropylmethylcarbamoyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(5-bromopyrazol-1-yl)piperidin-1-yl]azepane-1-carboxylate;ethylcyclopropane;ethyl 4-[4-[5-(cyclopropylmethylcarbamoyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate?
The IUPAC name of ethyl 4-[4-(5-bromopyrazol-1-yl)piperidin-1-yl]azepane-1-carboxylate;ethylcyclopropane;ethyl 4-[4-[5-(cyclopropylmethylcarbamoyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate (CID 159013225) is ethyl 4-[4-(5-bromopyrazol-1-yl)piperidin-1-yl]azepane-1-carboxylate;ethylcyclopropane;ethyl 4-[4-[5-(cyclopropylmethylcarbamoyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(5-bromopyrazol-1-yl)piperidin-1-yl]azepane-1-carboxylate;ethylcyclopropane;ethyl 4-[4-[5-(cyclopropylmethylcarbamoyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(5-bromopyrazol-1-yl)piperidin-1-yl]azepane-1-carboxylate;ethylcyclopropane;ethyl 4-[4-[5-(cyclopropylmethylcarbamoyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate is CCC1CC1.CCOC(=O)N1CCCC(N2CCC(n3nccc3Br)CC2)CC1.CCOC(=O)N1CCCC(N2CCC(n3nccc3C(=O)NCC3CC3)CC2)CC1.
What is the InChIKey of ethyl 4-[4-(5-bromopyrazol-1-yl)piperidin-1-yl]azepane-1-carboxylate;ethylcyclopropane;ethyl 4-[4-[5-(cyclopropylmethylcarbamoyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate?
The InChIKey is JSTLGONPRBFMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O3.C17H27BrN4O2.C5H10/c1-2-30-22(29)26-12-3-4-18(8-15-26)25-13-9-19(10-14-25)27-20(7-11-24-27)21(28)23-16-17-5-6-17;1-2-24-17(23)21-10-3-4-14(6-13-21)20-11-7-15(8-12-20)22-16(18)5-9-19-22;1-2-5-3-4-5/h7,11,17-19H,2-6,8-10,12-16H2,1H3,(H,23,28);5,9,14-15H,2-4,6-8,10-13H2,1H3;5H,2-4H2,1H3.
What are the key properties of ethyl 4-[4-(5-bromopyrazol-1-yl)piperidin-1-yl]azepane-1-carboxylate;ethylcyclopropane;ethyl 4-[4-[5-(cyclopropylmethylcarbamoyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate?
ethyl 4-[4-(5-bromopyrazol-1-yl)piperidin-1-yl]azepane-1-carboxylate;ethylcyclopropane;ethyl 4-[4-[5-(cyclopropylmethylcarbamoyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate has a molecular weight of 887.02 g/mol, XLogP of 7.77, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(5-bromopyrazol-1-yl)piperidin-1-yl]azepane-1-carboxylate;ethylcyclopropane;ethyl 4-[4-[5-(cyclopropylmethylcarbamoyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate is sourced from PubChem (CID 159013225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).