N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-bromo-1-ethylpyrazole-3-carboxamide

C15H22BrN3O — CID 98224369

IUPACN-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-bromo-1-ethylpyrazole-3-carboxamide
SMILESCCn1cc(Br)c(C(=O)N[C@@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)n1
InChIInChI=1S/C15H22BrN3O/c1-3-19-8-13(16)14(18-19)15(20)17-9(2)12-7-10-4-5-11(12)6-10/h8-12H,3-7H2,1-2H3,(H,17,20)/t9-,10+,11+,12-/m0/s1
InChIKeyPAIOBLQGNGSMQK-QCNOEVLYSA-N
MW340.27 g/mol
LogP3.22
Rot. Bonds4

About N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-bromo-1-ethylpyrazole-3-carboxamide

N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-bromo-1-ethylpyrazole-3-carboxamide (PubChem CID 98224369) has the molecular formula C15H22BrN3O and a molecular weight of 340.27 g/mol. Its IUPAC name is N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-bromo-1-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-bromo-1-ethylpyrazole-3-carboxamide
PubChem CID98224369
Molecular FormulaC15H22BrN3O
Molecular Weight340.27 g/mol
Exact Mass339.09
IUPAC NameN-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-bromo-1-ethylpyrazole-3-carboxamide
SMILESCCn1cc(Br)c(C(=O)N[C@@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)n1
InChIInChI=1S/C15H22BrN3O/c1-3-19-8-13(16)14(18-19)15(20)17-9(2)12-7-10-4-5-11(12)6-10/h8-12H,3-7H2,1-2H3,(H,17,20)/t9-,10+,11+,12-/m0/s1
InChIKeyPAIOBLQGNGSMQK-QCNOEVLYSA-N
XLogP3.22
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.27
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-ethyl-4-nitropyrazole-3-carboxamide
CID 98331108
4-bromo-1-ethyl-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]pyrazole-3-carboxamide
CID 51390227
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-ethylpyrazole-3-carboxamide
CID 98472822
N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-bromo-1,5-dimethylpyrazole-3-carboxamide
CID 98219958
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-iodo-1-methylpyrazole-3-carboxamide
CID 98334021
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-ethyl-3-propan-2-ylpyrazole-5-carboxamide
CID 124823285
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-ethyl-1-methylpyrazole-5-carboxamide
CID 98078726
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide
CID 98336228
N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-methylpyrazol-1-yl)acetamide
CID 98078737
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-hydroxy-1-phenylpyrazole-3-carboxamide
CID 112798191
N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dibromothiophene-2-carboxamide
CID 98074257
5-N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-methylpyrazole-3,5-dicarboxamide
CID 124825401

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-bromo-1-ethylpyrazole-3-carboxamide?
The IUPAC name of N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-bromo-1-ethylpyrazole-3-carboxamide (CID 98224369) is N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-bromo-1-ethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-bromo-1-ethylpyrazole-3-carboxamide?
The canonical SMILES for N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-bromo-1-ethylpyrazole-3-carboxamide is CCn1cc(Br)c(C(=O)N[C@@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)n1.
What is the InChIKey of N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-bromo-1-ethylpyrazole-3-carboxamide?
The InChIKey is PAIOBLQGNGSMQK-QCNOEVLYSA-N. The full InChI is InChI=1S/C15H22BrN3O/c1-3-19-8-13(16)14(18-19)15(20)17-9(2)12-7-10-4-5-11(12)6-10/h8-12H,3-7H2,1-2H3,(H,17,20)/t9-,10+,11+,12-/m0/s1.
What are the key properties of N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-bromo-1-ethylpyrazole-3-carboxamide?
N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-bromo-1-ethylpyrazole-3-carboxamide has a molecular weight of 340.27 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-bromo-1-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 98224369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).