N-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methyl]-3-propan-2-yloxypropan-1-amine

C15H28ClN3O — CID 4792453

IUPACN-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methyl]-3-propan-2-yloxypropan-1-amine
SMILESCc1nn(CC(C)C)c(Cl)c1CNCCCOC(C)C
InChIInChI=1S/C15H28ClN3O/c1-11(2)10-19-15(16)14(13(5)18-19)9-17-7-6-8-20-12(3)4/h11-12,17H,6-10H2,1-5H3
InChIKeyVNAVLGYVHFBJTP-UHFFFAOYSA-N
MW301.86 g/mol
LogP3.41
Rot. Bonds9

About N-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methyl]-3-propan-2-yloxypropan-1-amine

N-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methyl]-3-propan-2-yloxypropan-1-amine (PubChem CID 4792453) has the molecular formula C15H28ClN3O and a molecular weight of 301.86 g/mol. Its IUPAC name is N-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methyl]-3-propan-2-yloxypropan-1-amine.

Molecular Properties

Compound NameN-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methyl]-3-propan-2-yloxypropan-1-amine
PubChem CID4792453
Molecular FormulaC15H28ClN3O
Molecular Weight301.86 g/mol
Exact Mass301.19
IUPAC NameN-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methyl]-3-propan-2-yloxypropan-1-amine
SMILESCc1nn(CC(C)C)c(Cl)c1CNCCCOC(C)C
InChIInChI=1S/C15H28ClN3O/c1-11(2)10-19-15(16)14(13(5)18-19)9-17-7-6-8-20-12(3)4/h11-12,17H,6-10H2,1-5H3
InChIKeyVNAVLGYVHFBJTP-UHFFFAOYSA-N
XLogP3.41
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.86
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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]-3-propan-2-yloxypropan-1-amine?
The IUPAC name of N-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methyl]-3-propan-2-yloxypropan-1-amine (CID 4792453) is N-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methyl]-3-propan-2-yloxypropan-1-amine.
What is the SMILES notation for N-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methyl]-3-propan-2-yloxypropan-1-amine?
The canonical SMILES for N-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methyl]-3-propan-2-yloxypropan-1-amine is Cc1nn(CC(C)C)c(Cl)c1CNCCCOC(C)C.
What is the InChIKey of N-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methyl]-3-propan-2-yloxypropan-1-amine?
The InChIKey is VNAVLGYVHFBJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28ClN3O/c1-11(2)10-19-15(16)14(13(5)18-19)9-17-7-6-8-20-12(3)4/h11-12,17H,6-10H2,1-5H3.
What are the key properties of N-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methyl]-3-propan-2-yloxypropan-1-amine?
N-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methyl]-3-propan-2-yloxypropan-1-amine has a molecular weight of 301.86 g/mol, XLogP of 3.41, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methyl]-3-propan-2-yloxypropan-1-amine is sourced from PubChem (CID 4792453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).