N-[1-[1-(cyclohepta-1,4,6-trien-1-ylmethylamino)prop-1-enyl]-4-cyclopropylpyrazol-5-yl]-N'-methylmethanimidamide

C19H25N5 — CID 166932609

IUPACN-[1-[1-(cyclohepta-1,4,6-trien-1-ylmethylamino)prop-1-enyl]-4-cyclopropylpyrazol-5-yl]-N'-methylmethanimidamide
SMILESCC=C(NCC1=CCC=CC=C1)n1ncc(C2CC2)c1N/C=N/C
InChIInChI=1S/C19H25N5/c1-3-18(21-12-15-8-6-4-5-7-9-15)24-19(22-14-20-2)17(13-23-24)16-10-11-16/h3-6,8-9,13-14,16,21H,7,10-12H2,1-2H3,(H,20,22)
InChIKeyNKWWKPIKDLQKHM-UHFFFAOYSA-N
MW323.44 g/mol
LogP3.68
Rot. Bonds7

About N-[1-[1-(cyclohepta-1,4,6-trien-1-ylmethylamino)prop-1-enyl]-4-cyclopropylpyrazol-5-yl]-N'-methylmethanimidamide

N-[1-[1-(cyclohepta-1,4,6-trien-1-ylmethylamino)prop-1-enyl]-4-cyclopropylpyrazol-5-yl]-N'-methylmethanimidamide (PubChem CID 166932609) has the molecular formula C19H25N5 and a molecular weight of 323.44 g/mol. Its IUPAC name is N-[1-[1-(cyclohepta-1,4,6-trien-1-ylmethylamino)prop-1-enyl]-4-cyclopropylpyrazol-5-yl]-N'-methylmethanimidamide.

Molecular Properties

Compound NameN-[1-[1-(cyclohepta-1,4,6-trien-1-ylmethylamino)prop-1-enyl]-4-cyclopropylpyrazol-5-yl]-N'-methylmethanimidamide
PubChem CID166932609
Molecular FormulaC19H25N5
Molecular Weight323.44 g/mol
Exact Mass323.21
IUPAC NameN-[1-[1-(cyclohepta-1,4,6-trien-1-ylmethylamino)prop-1-enyl]-4-cyclopropylpyrazol-5-yl]-N'-methylmethanimidamide
SMILESCC=C(NCC1=CCC=CC=C1)n1ncc(C2CC2)c1N/C=N/C
InChIInChI=1S/C19H25N5/c1-3-18(21-12-15-8-6-4-5-7-9-15)24-19(22-14-20-2)17(13-23-24)16-10-11-16/h3-6,8-9,13-14,16,21H,7,10-12H2,1-2H3,(H,20,22)
InChIKeyNKWWKPIKDLQKHM-UHFFFAOYSA-N
XLogP3.68
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(cyclohepta-1,4,6-trien-1-ylmethylamino)prop-1-enyl]-4-cyclopropylpyrazol-5-yl]-N'-methylmethanimidamide?
The IUPAC name of N-[1-[1-(cyclohepta-1,4,6-trien-1-ylmethylamino)prop-1-enyl]-4-cyclopropylpyrazol-5-yl]-N'-methylmethanimidamide (CID 166932609) is N-[1-[1-(cyclohepta-1,4,6-trien-1-ylmethylamino)prop-1-enyl]-4-cyclopropylpyrazol-5-yl]-N'-methylmethanimidamide.
What is the SMILES notation for N-[1-[1-(cyclohepta-1,4,6-trien-1-ylmethylamino)prop-1-enyl]-4-cyclopropylpyrazol-5-yl]-N'-methylmethanimidamide?
The canonical SMILES for N-[1-[1-(cyclohepta-1,4,6-trien-1-ylmethylamino)prop-1-enyl]-4-cyclopropylpyrazol-5-yl]-N'-methylmethanimidamide is CC=C(NCC1=CCC=CC=C1)n1ncc(C2CC2)c1N/C=N/C.
What is the InChIKey of N-[1-[1-(cyclohepta-1,4,6-trien-1-ylmethylamino)prop-1-enyl]-4-cyclopropylpyrazol-5-yl]-N'-methylmethanimidamide?
The InChIKey is NKWWKPIKDLQKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5/c1-3-18(21-12-15-8-6-4-5-7-9-15)24-19(22-14-20-2)17(13-23-24)16-10-11-16/h3-6,8-9,13-14,16,21H,7,10-12H2,1-2H3,(H,20,22).
What are the key properties of N-[1-[1-(cyclohepta-1,4,6-trien-1-ylmethylamino)prop-1-enyl]-4-cyclopropylpyrazol-5-yl]-N'-methylmethanimidamide?
N-[1-[1-(cyclohepta-1,4,6-trien-1-ylmethylamino)prop-1-enyl]-4-cyclopropylpyrazol-5-yl]-N'-methylmethanimidamide has a molecular weight of 323.44 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(cyclohepta-1,4,6-trien-1-ylmethylamino)prop-1-enyl]-4-cyclopropylpyrazol-5-yl]-N'-methylmethanimidamide is sourced from PubChem (CID 166932609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).