1-(4-chloro-5-methyl-1H-pyrazol-3-yl)-N-[[1-(methoxymethyl)cyclobutyl]methyl]methanamine

C12H20ClN3O — CID 131935579

IUPAC1-(4-chloro-5-methyl-1H-pyrazol-3-yl)-N-[[1-(methoxymethyl)cyclobutyl]methyl]methanamine
SMILESCOCC1(CNCc2n[nH]c(C)c2Cl)CCC1
InChIInChI=1S/C12H20ClN3O/c1-9-11(13)10(16-15-9)6-14-7-12(8-17-2)4-3-5-12/h14H,3-8H2,1-2H3,(H,15,16)
InChIKeyPJPSOPGJRBIQRQ-UHFFFAOYSA-N
MW257.76 g/mol
LogP2.28
Rot. Bonds6

About 1-(4-chloro-5-methyl-1H-pyrazol-3-yl)-N-[[1-(methoxymethyl)cyclobutyl]methyl]methanamine

1-(4-chloro-5-methyl-1H-pyrazol-3-yl)-N-[[1-(methoxymethyl)cyclobutyl]methyl]methanamine (PubChem CID 131935579) has the molecular formula C12H20ClN3O and a molecular weight of 257.76 g/mol. Its IUPAC name is 1-(4-chloro-5-methyl-1H-pyrazol-3-yl)-N-[[1-(methoxymethyl)cyclobutyl]methyl]methanamine.

Molecular Properties

Compound Name1-(4-chloro-5-methyl-1H-pyrazol-3-yl)-N-[[1-(methoxymethyl)cyclobutyl]methyl]methanamine
PubChem CID131935579
Molecular FormulaC12H20ClN3O
Molecular Weight257.76 g/mol
Exact Mass257.13
IUPAC Name1-(4-chloro-5-methyl-1H-pyrazol-3-yl)-N-[[1-(methoxymethyl)cyclobutyl]methyl]methanamine
SMILESCOCC1(CNCc2n[nH]c(C)c2Cl)CCC1
InChIInChI=1S/C12H20ClN3O/c1-9-11(13)10(16-15-9)6-14-7-12(8-17-2)4-3-5-12/h14H,3-8H2,1-2H3,(H,15,16)
InChIKeyPJPSOPGJRBIQRQ-UHFFFAOYSA-N
XLogP2.28
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-5-methyl-1H-pyrazol-3-yl)-N-[[1-(methoxymethyl)cyclobutyl]methyl]methanamine?
The IUPAC name of 1-(4-chloro-5-methyl-1H-pyrazol-3-yl)-N-[[1-(methoxymethyl)cyclobutyl]methyl]methanamine (CID 131935579) is 1-(4-chloro-5-methyl-1H-pyrazol-3-yl)-N-[[1-(methoxymethyl)cyclobutyl]methyl]methanamine.
What is the SMILES notation for 1-(4-chloro-5-methyl-1H-pyrazol-3-yl)-N-[[1-(methoxymethyl)cyclobutyl]methyl]methanamine?
The canonical SMILES for 1-(4-chloro-5-methyl-1H-pyrazol-3-yl)-N-[[1-(methoxymethyl)cyclobutyl]methyl]methanamine is COCC1(CNCc2n[nH]c(C)c2Cl)CCC1.
What is the InChIKey of 1-(4-chloro-5-methyl-1H-pyrazol-3-yl)-N-[[1-(methoxymethyl)cyclobutyl]methyl]methanamine?
The InChIKey is PJPSOPGJRBIQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O/c1-9-11(13)10(16-15-9)6-14-7-12(8-17-2)4-3-5-12/h14H,3-8H2,1-2H3,(H,15,16).
What are the key properties of 1-(4-chloro-5-methyl-1H-pyrazol-3-yl)-N-[[1-(methoxymethyl)cyclobutyl]methyl]methanamine?
1-(4-chloro-5-methyl-1H-pyrazol-3-yl)-N-[[1-(methoxymethyl)cyclobutyl]methyl]methanamine has a molecular weight of 257.76 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-5-methyl-1H-pyrazol-3-yl)-N-[[1-(methoxymethyl)cyclobutyl]methyl]methanamine is sourced from PubChem (CID 131935579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).