tert-butyl 4-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)piperidine-1-carboxylate

C14H22BrN5O3 — CID 123427083

IUPACtert-butyl 4-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2nc(Br)c(C(N)=O)c2N)CC1
InChIInChI=1S/C14H22BrN5O3/c1-14(2,3)23-13(22)19-6-4-8(5-7-19)20-11(16)9(12(17)21)10(15)18-20/h8H,4-7,16H2,1-3H3,(H2,17,21)
InChIKeyYHZGMKFCMWLDSA-UHFFFAOYSA-N
MW388.27 g/mol
LogP1.90
Rot. Bonds2

About tert-butyl 4-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)piperidine-1-carboxylate

tert-butyl 4-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)piperidine-1-carboxylate (PubChem CID 123427083) has the molecular formula C14H22BrN5O3 and a molecular weight of 388.27 g/mol. Its IUPAC name is tert-butyl 4-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)piperidine-1-carboxylate
PubChem CID123427083
Molecular FormulaC14H22BrN5O3
Molecular Weight388.27 g/mol
Exact Mass387.09
IUPAC Nametert-butyl 4-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2nc(Br)c(C(N)=O)c2N)CC1
InChIInChI=1S/C14H22BrN5O3/c1-14(2,3)23-13(22)19-6-4-8(5-7-19)20-11(16)9(12(17)21)10(15)18-20/h8H,4-7,16H2,1-3H3,(H2,17,21)
InChIKeyYHZGMKFCMWLDSA-UHFFFAOYSA-N
XLogP1.90
TPSA116.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.27
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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Tert-butyl 4-(5-amino-3-bromo-4-cyanopyrazol-1-yl)piperidine-1-carboxylate
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tert-butyl (S)-3-(5-amino-3-bromo-4-carbamoyl-1H-pyrazol-1-yl)pyrrolidine-1-carboxylate
CID 138734878
Tert-butyl 3-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)pyrrolidine-1-carboxylate
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(3S)-3-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)pyrrolidine-1-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)piperidine-1-carboxylate (CID 123427083) is tert-butyl 4-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2nc(Br)c(C(N)=O)c2N)CC1.
What is the InChIKey of tert-butyl 4-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)piperidine-1-carboxylate?
The InChIKey is YHZGMKFCMWLDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN5O3/c1-14(2,3)23-13(22)19-6-4-8(5-7-19)20-11(16)9(12(17)21)10(15)18-20/h8H,4-7,16H2,1-3H3,(H2,17,21).
What are the key properties of tert-butyl 4-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)piperidine-1-carboxylate?
tert-butyl 4-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)piperidine-1-carboxylate has a molecular weight of 388.27 g/mol, XLogP of 1.90, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 123427083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).