tert-butyl 4-(4-bromo-3-ethylpyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-(4-bromo-5-ethylpyrazol-1-yl)piperidine-1-carboxylate

C30H48Br2N6O4 — CID 163524055

IUPACtert-butyl 4-(4-bromo-3-ethylpyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-(4-bromo-5-ethylpyrazol-1-yl)piperidine-1-carboxylate
SMILESCCc1c(Br)cnn1C1CCN(C(=O)OC(C)(C)C)CC1.CCc1nn(C2CCN(C(=O)OC(C)(C)C)CC2)cc1Br
InChIInChI=1S/2C15H24BrN3O2/c1-5-13-12(16)10-19(17-13)11-6-8-18(9-7-11)14(20)21-15(2,3)4;1-5-13-12(16)10-17-19(13)11-6-8-18(9-7-11)14(20)21-15(2,3)4/h2*10-11H,5-9H2,1-4H3
InChIKeyDNFLNZXQEFKAQS-UHFFFAOYSA-N
MW716.56 g/mol
LogP7.56
Rot. Bonds4

About tert-butyl 4-(4-bromo-3-ethylpyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-(4-bromo-5-ethylpyrazol-1-yl)piperidine-1-carboxylate

tert-butyl 4-(4-bromo-3-ethylpyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-(4-bromo-5-ethylpyrazol-1-yl)piperidine-1-carboxylate (PubChem CID 163524055) has the molecular formula C30H48Br2N6O4 and a molecular weight of 716.56 g/mol. Its IUPAC name is tert-butyl 4-(4-bromo-3-ethylpyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-(4-bromo-5-ethylpyrazol-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-bromo-3-ethylpyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-(4-bromo-5-ethylpyrazol-1-yl)piperidine-1-carboxylate
PubChem CID163524055
Molecular FormulaC30H48Br2N6O4
Molecular Weight716.56 g/mol
Exact Mass714.21
IUPAC Nametert-butyl 4-(4-bromo-3-ethylpyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-(4-bromo-5-ethylpyrazol-1-yl)piperidine-1-carboxylate
SMILESCCc1c(Br)cnn1C1CCN(C(=O)OC(C)(C)C)CC1.CCc1nn(C2CCN(C(=O)OC(C)(C)C)CC2)cc1Br
InChIInChI=1S/2C15H24BrN3O2/c1-5-13-12(16)10-19(17-13)11-6-8-18(9-7-11)14(20)21-15(2,3)4;1-5-13-12(16)10-17-19(13)11-6-8-18(9-7-11)14(20)21-15(2,3)4/h2*10-11H,5-9H2,1-4H3
InChIKeyDNFLNZXQEFKAQS-UHFFFAOYSA-N
XLogP7.56
TPSA94.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.56
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 4-(4-bromo-5-ethylpyrazol-1-yl)piperidine-1-carboxylate
CID 118961780
tert-butyl 4-(3-amino-4-bromopyrazol-1-yl)piperidine-1-carboxylate
CID 155194633
tert-butyl 4-[4-(benzhydrylideneamino)-5-ethylpyrazol-1-yl]piperidine-1-carboxylate
CID 118961816
tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylpyrazol-1-yl]piperidine-1-carboxylate
CID 170317913
tert-butyl 4-[4-(propylamino)pyrazol-1-yl]piperidine-1-carboxylate
CID 107253321
tert-butyl 4-(4-propanoylpyrazol-1-yl)piperidine-1-carboxylate
CID 155207963
tert-butyl 3-(4-bromo-3-propan-2-ylpyrazol-1-yl)pyrrolidine-1-carboxylate
CID 170987412
5-ethyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]triazole-4-carboxylic acid
CID 125452272
tert-butyl 4-[4-(cyclopropylmethylamino)pyrazol-1-yl]piperidine-1-carboxylate
CID 104587606
tert-butyl 4-(5-bromopyrazolo[3,4-b]pyridin-1-yl)piperidine-1-carboxylate
CID 167328407
tert-butyl 4-[4-(2-methylpyrimidin-5-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 123325395
tert-butyl 4-[4-(propan-2-ylamino)pyrazol-1-yl]piperidine-1-carboxylate
CID 104584235

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-bromo-3-ethylpyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-(4-bromo-5-ethylpyrazol-1-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-bromo-3-ethylpyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-(4-bromo-5-ethylpyrazol-1-yl)piperidine-1-carboxylate (CID 163524055) is tert-butyl 4-(4-bromo-3-ethylpyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-(4-bromo-5-ethylpyrazol-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-bromo-3-ethylpyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-(4-bromo-5-ethylpyrazol-1-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-bromo-3-ethylpyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-(4-bromo-5-ethylpyrazol-1-yl)piperidine-1-carboxylate is CCc1c(Br)cnn1C1CCN(C(=O)OC(C)(C)C)CC1.CCc1nn(C2CCN(C(=O)OC(C)(C)C)CC2)cc1Br.
What is the InChIKey of tert-butyl 4-(4-bromo-3-ethylpyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-(4-bromo-5-ethylpyrazol-1-yl)piperidine-1-carboxylate?
The InChIKey is DNFLNZXQEFKAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H24BrN3O2/c1-5-13-12(16)10-19(17-13)11-6-8-18(9-7-11)14(20)21-15(2,3)4;1-5-13-12(16)10-17-19(13)11-6-8-18(9-7-11)14(20)21-15(2,3)4/h2*10-11H,5-9H2,1-4H3.
What are the key properties of tert-butyl 4-(4-bromo-3-ethylpyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-(4-bromo-5-ethylpyrazol-1-yl)piperidine-1-carboxylate?
tert-butyl 4-(4-bromo-3-ethylpyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-(4-bromo-5-ethylpyrazol-1-yl)piperidine-1-carboxylate has a molecular weight of 716.56 g/mol, XLogP of 7.56, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-bromo-3-ethylpyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-(4-bromo-5-ethylpyrazol-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 163524055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).