N-[(3-cyclohexyl-1-methylpyrazol-4-yl)methyl]-1-[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methanamine

C20H31N5O — CID 167980698

IUPACN-[(3-cyclohexyl-1-methylpyrazol-4-yl)methyl]-1-[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methanamine
SMILESCn1cc(CNC[C@@H]2CCCO[C@H]2c2cn[nH]c2)c(C2CCCCC2)n1
InChIInChI=1S/C20H31N5O/c1-25-14-18(19(24-25)15-6-3-2-4-7-15)11-21-10-16-8-5-9-26-20(16)17-12-22-23-13-17/h12-16,20-21H,2-11H2,1H3,(H,22,23)/t16-,20+/m0/s1
InChIKeyDBUPMFXHJBVNHB-OXJNMPFZSA-N
MW357.50 g/mol
LogP3.45
Rot. Bonds6

About N-[(3-cyclohexyl-1-methylpyrazol-4-yl)methyl]-1-[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methanamine

N-[(3-cyclohexyl-1-methylpyrazol-4-yl)methyl]-1-[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methanamine (PubChem CID 167980698) has the molecular formula C20H31N5O and a molecular weight of 357.50 g/mol. Its IUPAC name is N-[(3-cyclohexyl-1-methylpyrazol-4-yl)methyl]-1-[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methanamine.

Molecular Properties

Compound NameN-[(3-cyclohexyl-1-methylpyrazol-4-yl)methyl]-1-[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methanamine
PubChem CID167980698
Molecular FormulaC20H31N5O
Molecular Weight357.50 g/mol
Exact Mass357.25
IUPAC NameN-[(3-cyclohexyl-1-methylpyrazol-4-yl)methyl]-1-[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methanamine
SMILESCn1cc(CNC[C@@H]2CCCO[C@H]2c2cn[nH]c2)c(C2CCCCC2)n1
InChIInChI=1S/C20H31N5O/c1-25-14-18(19(24-25)15-6-3-2-4-7-15)11-21-10-16-8-5-9-26-20(16)17-12-22-23-13-17/h12-16,20-21H,2-11H2,1H3,(H,22,23)/t16-,20+/m0/s1
InChIKeyDBUPMFXHJBVNHB-OXJNMPFZSA-N
XLogP3.45
TPSA67.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-cyclohexyl-1-methylpyrazol-4-yl)methyl]-1-[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methanamine?
The IUPAC name of N-[(3-cyclohexyl-1-methylpyrazol-4-yl)methyl]-1-[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methanamine (CID 167980698) is N-[(3-cyclohexyl-1-methylpyrazol-4-yl)methyl]-1-[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methanamine.
What is the SMILES notation for N-[(3-cyclohexyl-1-methylpyrazol-4-yl)methyl]-1-[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methanamine?
The canonical SMILES for N-[(3-cyclohexyl-1-methylpyrazol-4-yl)methyl]-1-[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methanamine is Cn1cc(CNC[C@@H]2CCCO[C@H]2c2cn[nH]c2)c(C2CCCCC2)n1.
What is the InChIKey of N-[(3-cyclohexyl-1-methylpyrazol-4-yl)methyl]-1-[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methanamine?
The InChIKey is DBUPMFXHJBVNHB-OXJNMPFZSA-N. The full InChI is InChI=1S/C20H31N5O/c1-25-14-18(19(24-25)15-6-3-2-4-7-15)11-21-10-16-8-5-9-26-20(16)17-12-22-23-13-17/h12-16,20-21H,2-11H2,1H3,(H,22,23)/t16-,20+/m0/s1.
What are the key properties of N-[(3-cyclohexyl-1-methylpyrazol-4-yl)methyl]-1-[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methanamine?
N-[(3-cyclohexyl-1-methylpyrazol-4-yl)methyl]-1-[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methanamine has a molecular weight of 357.50 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyclohexyl-1-methylpyrazol-4-yl)methyl]-1-[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methanamine is sourced from PubChem (CID 167980698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).