(3S)-3-(2-methylpropyl)-4-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]morpholine

C19H27N3O — CID 99948939

IUPAC(3S)-3-(2-methylpropyl)-4-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]morpholine
SMILESCC(C)C[C@H]1COCCN1Cc1cccc(Cn2cccn2)c1
InChIInChI=1S/C19H27N3O/c1-16(2)11-19-15-23-10-9-21(19)13-17-5-3-6-18(12-17)14-22-8-4-7-20-22/h3-8,12,16,19H,9-11,13-15H2,1-2H3/t19-/m0/s1
InChIKeyNQIHXCQBPFZUKR-IBGZPJMESA-N
MW313.44 g/mol
LogP3.18
Rot. Bonds6

About (3S)-3-(2-methylpropyl)-4-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]morpholine

(3S)-3-(2-methylpropyl)-4-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]morpholine (PubChem CID 99948939) has the molecular formula C19H27N3O and a molecular weight of 313.44 g/mol. Its IUPAC name is (3S)-3-(2-methylpropyl)-4-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]morpholine.

Molecular Properties

Compound Name(3S)-3-(2-methylpropyl)-4-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]morpholine
PubChem CID99948939
Molecular FormulaC19H27N3O
Molecular Weight313.44 g/mol
Exact Mass313.22
IUPAC Name(3S)-3-(2-methylpropyl)-4-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]morpholine
SMILESCC(C)C[C@H]1COCCN1Cc1cccc(Cn2cccn2)c1
InChIInChI=1S/C19H27N3O/c1-16(2)11-19-15-23-10-9-21(19)13-17-5-3-6-18(12-17)14-22-8-4-7-20-22/h3-8,12,16,19H,9-11,13-15H2,1-2H3/t19-/m0/s1
InChIKeyNQIHXCQBPFZUKR-IBGZPJMESA-N
XLogP3.18
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-methylpropyl)-4-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]morpholine?
The IUPAC name of (3S)-3-(2-methylpropyl)-4-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]morpholine (CID 99948939) is (3S)-3-(2-methylpropyl)-4-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]morpholine.
What is the SMILES notation for (3S)-3-(2-methylpropyl)-4-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]morpholine?
The canonical SMILES for (3S)-3-(2-methylpropyl)-4-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]morpholine is CC(C)C[C@H]1COCCN1Cc1cccc(Cn2cccn2)c1.
What is the InChIKey of (3S)-3-(2-methylpropyl)-4-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]morpholine?
The InChIKey is NQIHXCQBPFZUKR-IBGZPJMESA-N. The full InChI is InChI=1S/C19H27N3O/c1-16(2)11-19-15-23-10-9-21(19)13-17-5-3-6-18(12-17)14-22-8-4-7-20-22/h3-8,12,16,19H,9-11,13-15H2,1-2H3/t19-/m0/s1.
What are the key properties of (3S)-3-(2-methylpropyl)-4-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]morpholine?
(3S)-3-(2-methylpropyl)-4-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]morpholine has a molecular weight of 313.44 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-methylpropyl)-4-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]morpholine is sourced from PubChem (CID 99948939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).