[3-(4-bromopyrazol-1-yl)-1-(propan-2-ylamino)cyclohexyl]methanol

C13H22BrN3O — CID 79640181

IUPAC[3-(4-bromopyrazol-1-yl)-1-(propan-2-ylamino)cyclohexyl]methanol
SMILESCC(C)NC1(CO)CCCC(n2cc(Br)cn2)C1
InChIInChI=1S/C13H22BrN3O/c1-10(2)16-13(9-18)5-3-4-12(6-13)17-8-11(14)7-15-17/h7-8,10,12,16,18H,3-6,9H2,1-2H3
InChIKeyQMRSQZAYHCVKQH-UHFFFAOYSA-N
MW316.24 g/mol
LogP2.49
Rot. Bonds4

About [3-(4-bromopyrazol-1-yl)-1-(propan-2-ylamino)cyclohexyl]methanol

[3-(4-bromopyrazol-1-yl)-1-(propan-2-ylamino)cyclohexyl]methanol (PubChem CID 79640181) has the molecular formula C13H22BrN3O and a molecular weight of 316.24 g/mol. Its IUPAC name is [3-(4-bromopyrazol-1-yl)-1-(propan-2-ylamino)cyclohexyl]methanol.

Molecular Properties

Compound Name[3-(4-bromopyrazol-1-yl)-1-(propan-2-ylamino)cyclohexyl]methanol
PubChem CID79640181
Molecular FormulaC13H22BrN3O
Molecular Weight316.24 g/mol
Exact Mass315.09
IUPAC Name[3-(4-bromopyrazol-1-yl)-1-(propan-2-ylamino)cyclohexyl]methanol
SMILESCC(C)NC1(CO)CCCC(n2cc(Br)cn2)C1
InChIInChI=1S/C13H22BrN3O/c1-10(2)16-13(9-18)5-3-4-12(6-13)17-8-11(14)7-15-17/h7-8,10,12,16,18H,3-6,9H2,1-2H3
InChIKeyQMRSQZAYHCVKQH-UHFFFAOYSA-N
XLogP2.49
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(4-bromopyrazol-1-yl)-1-(propan-2-ylamino)cyclohexyl]methanol?
The IUPAC name of [3-(4-bromopyrazol-1-yl)-1-(propan-2-ylamino)cyclohexyl]methanol (CID 79640181) is [3-(4-bromopyrazol-1-yl)-1-(propan-2-ylamino)cyclohexyl]methanol.
What is the SMILES notation for [3-(4-bromopyrazol-1-yl)-1-(propan-2-ylamino)cyclohexyl]methanol?
The canonical SMILES for [3-(4-bromopyrazol-1-yl)-1-(propan-2-ylamino)cyclohexyl]methanol is CC(C)NC1(CO)CCCC(n2cc(Br)cn2)C1.
What is the InChIKey of [3-(4-bromopyrazol-1-yl)-1-(propan-2-ylamino)cyclohexyl]methanol?
The InChIKey is QMRSQZAYHCVKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3O/c1-10(2)16-13(9-18)5-3-4-12(6-13)17-8-11(14)7-15-17/h7-8,10,12,16,18H,3-6,9H2,1-2H3.
What are the key properties of [3-(4-bromopyrazol-1-yl)-1-(propan-2-ylamino)cyclohexyl]methanol?
[3-(4-bromopyrazol-1-yl)-1-(propan-2-ylamino)cyclohexyl]methanol has a molecular weight of 316.24 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromopyrazol-1-yl)-1-(propan-2-ylamino)cyclohexyl]methanol is sourced from PubChem (CID 79640181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).