N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-(4-pyrrolidin-1-ylphenyl)methanamine

C19H28N4 — CID 86808713

IUPACN-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-(4-pyrrolidin-1-ylphenyl)methanamine
SMILESCC(C)(C)c1[nH]ncc1CNCc1ccc(N2CCCC2)cc1
InChIInChI=1S/C19H28N4/c1-19(2,3)18-16(14-21-22-18)13-20-12-15-6-8-17(9-7-15)23-10-4-5-11-23/h6-9,14,20H,4-5,10-13H2,1-3H3,(H,21,22)
InChIKeyAEDHUVYTXGROEH-UHFFFAOYSA-N
MW312.46 g/mol
LogP3.60
Rot. Bonds5

About N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-(4-pyrrolidin-1-ylphenyl)methanamine

N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-(4-pyrrolidin-1-ylphenyl)methanamine (PubChem CID 86808713) has the molecular formula C19H28N4 and a molecular weight of 312.46 g/mol. Its IUPAC name is N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-(4-pyrrolidin-1-ylphenyl)methanamine.

Molecular Properties

Compound NameN-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-(4-pyrrolidin-1-ylphenyl)methanamine
PubChem CID86808713
Molecular FormulaC19H28N4
Molecular Weight312.46 g/mol
Exact Mass312.23
IUPAC NameN-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-(4-pyrrolidin-1-ylphenyl)methanamine
SMILESCC(C)(C)c1[nH]ncc1CNCc1ccc(N2CCCC2)cc1
InChIInChI=1S/C19H28N4/c1-19(2,3)18-16(14-21-22-18)13-20-12-15-6-8-17(9-7-15)23-10-4-5-11-23/h6-9,14,20H,4-5,10-13H2,1-3H3,(H,21,22)
InChIKeyAEDHUVYTXGROEH-UHFFFAOYSA-N
XLogP3.60
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-(4-pyrrolidin-1-ylphenyl)methanamine?
The IUPAC name of N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-(4-pyrrolidin-1-ylphenyl)methanamine (CID 86808713) is N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-(4-pyrrolidin-1-ylphenyl)methanamine.
What is the SMILES notation for N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-(4-pyrrolidin-1-ylphenyl)methanamine?
The canonical SMILES for N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-(4-pyrrolidin-1-ylphenyl)methanamine is CC(C)(C)c1[nH]ncc1CNCc1ccc(N2CCCC2)cc1.
What is the InChIKey of N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-(4-pyrrolidin-1-ylphenyl)methanamine?
The InChIKey is AEDHUVYTXGROEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4/c1-19(2,3)18-16(14-21-22-18)13-20-12-15-6-8-17(9-7-15)23-10-4-5-11-23/h6-9,14,20H,4-5,10-13H2,1-3H3,(H,21,22).
What are the key properties of N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-(4-pyrrolidin-1-ylphenyl)methanamine?
N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-(4-pyrrolidin-1-ylphenyl)methanamine has a molecular weight of 312.46 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-(4-pyrrolidin-1-ylphenyl)methanamine is sourced from PubChem (CID 86808713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).