N-[(1-methyl-3-phenylpyrazol-5-yl)methyl]heptan-2-amine

C18H27N3 — CID 56658359

IUPACN-[(1-methyl-3-phenylpyrazol-5-yl)methyl]heptan-2-amine
SMILESCCCCCC(C)NCc1cc(-c2ccccc2)nn1C
InChIInChI=1S/C18H27N3/c1-4-5-7-10-15(2)19-14-17-13-18(20-21(17)3)16-11-8-6-9-12-16/h6,8-9,11-13,15,19H,4-5,7,10,14H2,1-3H3
InChIKeyNVCYJFFIVYRLPW-UHFFFAOYSA-N
MW285.44 g/mol
LogP4.15
Rot. Bonds8

About N-[(1-methyl-3-phenylpyrazol-5-yl)methyl]heptan-2-amine

N-[(1-methyl-3-phenylpyrazol-5-yl)methyl]heptan-2-amine (PubChem CID 56658359) has the molecular formula C18H27N3 and a molecular weight of 285.44 g/mol. Its IUPAC name is N-[(1-methyl-3-phenylpyrazol-5-yl)methyl]heptan-2-amine.

Molecular Properties

Compound NameN-[(1-methyl-3-phenylpyrazol-5-yl)methyl]heptan-2-amine
PubChem CID56658359
Molecular FormulaC18H27N3
Molecular Weight285.44 g/mol
Exact Mass285.22
IUPAC NameN-[(1-methyl-3-phenylpyrazol-5-yl)methyl]heptan-2-amine
SMILESCCCCCC(C)NCc1cc(-c2ccccc2)nn1C
InChIInChI=1S/C18H27N3/c1-4-5-7-10-15(2)19-14-17-13-18(20-21(17)3)16-11-8-6-9-12-16/h6,8-9,11-13,15,19H,4-5,7,10,14H2,1-3H3
InChIKeyNVCYJFFIVYRLPW-UHFFFAOYSA-N
XLogP4.15
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.44
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(1-methyl-3-phenylpyrazol-5-yl)methyl]heptan-2-amine?
The IUPAC name of N-[(1-methyl-3-phenylpyrazol-5-yl)methyl]heptan-2-amine (CID 56658359) is N-[(1-methyl-3-phenylpyrazol-5-yl)methyl]heptan-2-amine.
What is the SMILES notation for N-[(1-methyl-3-phenylpyrazol-5-yl)methyl]heptan-2-amine?
The canonical SMILES for N-[(1-methyl-3-phenylpyrazol-5-yl)methyl]heptan-2-amine is CCCCCC(C)NCc1cc(-c2ccccc2)nn1C.
What is the InChIKey of N-[(1-methyl-3-phenylpyrazol-5-yl)methyl]heptan-2-amine?
The InChIKey is NVCYJFFIVYRLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3/c1-4-5-7-10-15(2)19-14-17-13-18(20-21(17)3)16-11-8-6-9-12-16/h6,8-9,11-13,15,19H,4-5,7,10,14H2,1-3H3.
What are the key properties of N-[(1-methyl-3-phenylpyrazol-5-yl)methyl]heptan-2-amine?
N-[(1-methyl-3-phenylpyrazol-5-yl)methyl]heptan-2-amine has a molecular weight of 285.44 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methyl-3-phenylpyrazol-5-yl)methyl]heptan-2-amine is sourced from PubChem (CID 56658359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).