N-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methyl]-1-[(2S)-4-ethylmorpholin-2-yl]methanamine

C16H29ClN4O — CID 95345344

IUPACN-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methyl]-1-[(2S)-4-ethylmorpholin-2-yl]methanamine
SMILESCCN1CCO[C@@H](CNCc2c(C)nn(CC(C)C)c2Cl)C1
InChIInChI=1S/C16H29ClN4O/c1-5-20-6-7-22-14(11-20)8-18-9-15-13(4)19-21(16(15)17)10-12(2)3/h12,14,18H,5-11H2,1-4H3/t14-/m0/s1
InChIKeyMEUYUWTVNSSMGQ-AWEZNQCLSA-N
MW328.89 g/mol
LogP2.31
Rot. Bonds7

About N-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methyl]-1-[(2S)-4-ethylmorpholin-2-yl]methanamine

N-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methyl]-1-[(2S)-4-ethylmorpholin-2-yl]methanamine (PubChem CID 95345344) has the molecular formula C16H29ClN4O and a molecular weight of 328.89 g/mol. Its IUPAC name is N-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methyl]-1-[(2S)-4-ethylmorpholin-2-yl]methanamine.

Molecular Properties

Compound NameN-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methyl]-1-[(2S)-4-ethylmorpholin-2-yl]methanamine
PubChem CID95345344
Molecular FormulaC16H29ClN4O
Molecular Weight328.89 g/mol
Exact Mass328.20
IUPAC NameN-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methyl]-1-[(2S)-4-ethylmorpholin-2-yl]methanamine
SMILESCCN1CCO[C@@H](CNCc2c(C)nn(CC(C)C)c2Cl)C1
InChIInChI=1S/C16H29ClN4O/c1-5-20-6-7-22-14(11-20)8-18-9-15-13(4)19-21(16(15)17)10-12(2)3/h12,14,18H,5-11H2,1-4H3/t14-/m0/s1
InChIKeyMEUYUWTVNSSMGQ-AWEZNQCLSA-N
XLogP2.31
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.89
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methyl]-1-[(2S)-4-ethylmorpholin-2-yl]methanamine?
The IUPAC name of N-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methyl]-1-[(2S)-4-ethylmorpholin-2-yl]methanamine (CID 95345344) is N-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methyl]-1-[(2S)-4-ethylmorpholin-2-yl]methanamine.
What is the SMILES notation for N-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methyl]-1-[(2S)-4-ethylmorpholin-2-yl]methanamine?
The canonical SMILES for N-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methyl]-1-[(2S)-4-ethylmorpholin-2-yl]methanamine is CCN1CCO[C@@H](CNCc2c(C)nn(CC(C)C)c2Cl)C1.
What is the InChIKey of N-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methyl]-1-[(2S)-4-ethylmorpholin-2-yl]methanamine?
The InChIKey is MEUYUWTVNSSMGQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H29ClN4O/c1-5-20-6-7-22-14(11-20)8-18-9-15-13(4)19-21(16(15)17)10-12(2)3/h12,14,18H,5-11H2,1-4H3/t14-/m0/s1.
What are the key properties of N-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methyl]-1-[(2S)-4-ethylmorpholin-2-yl]methanamine?
N-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methyl]-1-[(2S)-4-ethylmorpholin-2-yl]methanamine has a molecular weight of 328.89 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methyl]-1-[(2S)-4-ethylmorpholin-2-yl]methanamine is sourced from PubChem (CID 95345344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).