(1S,6R)-N-[2-(4-bromopyrazol-1-yl)ethyl]bicyclo[4.1.0]heptan-2-amine

C12H18BrN3 — CID 136582711

IUPAC(1S,6R)-N-[2-(4-bromopyrazol-1-yl)ethyl]bicyclo[4.1.0]heptan-2-amine
SMILESBrc1cnn(CCNC2CCC[C@@H]3C[C@H]23)c1
InChIInChI=1S/C12H18BrN3/c13-10-7-15-16(8-10)5-4-14-12-3-1-2-9-6-11(9)12/h7-9,11-12,14H,1-6H2/t9-,11+,12?/m1/s1
InChIKeyMDQJHFUQERYING-BVAQLPTGSA-N
MW284.20 g/mol
LogP2.42
Rot. Bonds4

About (1S,6R)-N-[2-(4-bromopyrazol-1-yl)ethyl]bicyclo[4.1.0]heptan-2-amine

(1S,6R)-N-[2-(4-bromopyrazol-1-yl)ethyl]bicyclo[4.1.0]heptan-2-amine (PubChem CID 136582711) has the molecular formula C12H18BrN3 and a molecular weight of 284.20 g/mol. Its IUPAC name is (1S,6R)-N-[2-(4-bromopyrazol-1-yl)ethyl]bicyclo[4.1.0]heptan-2-amine.

Molecular Properties

Compound Name(1S,6R)-N-[2-(4-bromopyrazol-1-yl)ethyl]bicyclo[4.1.0]heptan-2-amine
PubChem CID136582711
Molecular FormulaC12H18BrN3
Molecular Weight284.20 g/mol
Exact Mass283.07
IUPAC Name(1S,6R)-N-[2-(4-bromopyrazol-1-yl)ethyl]bicyclo[4.1.0]heptan-2-amine
SMILESBrc1cnn(CCNC2CCC[C@@H]3C[C@H]23)c1
InChIInChI=1S/C12H18BrN3/c13-10-7-15-16(8-10)5-4-14-12-3-1-2-9-6-11(9)12/h7-9,11-12,14H,1-6H2/t9-,11+,12?/m1/s1
InChIKeyMDQJHFUQERYING-BVAQLPTGSA-N
XLogP2.42
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromopyrazol-1-yl)-N-(cyclohexylmethyl)ethanamine
CID 62566245
3-ethyl-N-[2-(4-methylpyrazol-1-yl)ethyl]cyclohexan-1-amine
CID 103699250
N-[2-(4-bromopyrazol-1-yl)ethyl]-3,4-dihydro-2H-pyrrol-5-amine
CID 126982173
N-[2-(4-bromopyrazol-1-yl)ethyl]-2-methylpropan-1-amine
CID 62442905
2-[2-(4-bromopyrazol-1-yl)ethyl]-1-cyclopentylguanidine;hydroiodide
CID 120973646
3-(4-bromopyrazol-1-yl)-N-cyclohexylpropanamide
CID 19561744
N-[2-(triazol-1-yl)ethyl]tricyclo[5.2.1.02,6]decan-8-amine
CID 113375261
1-amino-3-[2-(4-bromopyrazol-1-yl)ethyl]thiourea
CID 130563777
2-(4-bromopyrazol-1-yl)-N-[3-(4-bromopyrazol-1-yl)propyl]acetamide
CID 19297618
4-(4-bromopyrazol-1-yl)-N-propan-2-ylbutan-1-amine
CID 62441912
3-(4-bromopyrazol-1-yl)-N-cyclopentyl-N-methylpropanamide
CID 154834622
N-[(2-methylcyclopropyl)methyl]bicyclo[4.1.0]heptan-2-amine
CID 130525526

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-N-[2-(4-bromopyrazol-1-yl)ethyl]bicyclo[4.1.0]heptan-2-amine?
The IUPAC name of (1S,6R)-N-[2-(4-bromopyrazol-1-yl)ethyl]bicyclo[4.1.0]heptan-2-amine (CID 136582711) is (1S,6R)-N-[2-(4-bromopyrazol-1-yl)ethyl]bicyclo[4.1.0]heptan-2-amine.
What is the SMILES notation for (1S,6R)-N-[2-(4-bromopyrazol-1-yl)ethyl]bicyclo[4.1.0]heptan-2-amine?
The canonical SMILES for (1S,6R)-N-[2-(4-bromopyrazol-1-yl)ethyl]bicyclo[4.1.0]heptan-2-amine is Brc1cnn(CCNC2CCC[C@@H]3C[C@H]23)c1.
What is the InChIKey of (1S,6R)-N-[2-(4-bromopyrazol-1-yl)ethyl]bicyclo[4.1.0]heptan-2-amine?
The InChIKey is MDQJHFUQERYING-BVAQLPTGSA-N. The full InChI is InChI=1S/C12H18BrN3/c13-10-7-15-16(8-10)5-4-14-12-3-1-2-9-6-11(9)12/h7-9,11-12,14H,1-6H2/t9-,11+,12?/m1/s1.
What are the key properties of (1S,6R)-N-[2-(4-bromopyrazol-1-yl)ethyl]bicyclo[4.1.0]heptan-2-amine?
(1S,6R)-N-[2-(4-bromopyrazol-1-yl)ethyl]bicyclo[4.1.0]heptan-2-amine has a molecular weight of 284.20 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-N-[2-(4-bromopyrazol-1-yl)ethyl]bicyclo[4.1.0]heptan-2-amine is sourced from PubChem (CID 136582711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).