(Z)-3-(5-chloro-2-methylphenyl)-N-[1-(2-methylpyrazol-3-yl)ethenyl]hept-3-en-1-amine

C20H26ClN3 — CID 70209959

IUPAC(Z)-3-(5-chloro-2-methylphenyl)-N-[1-(2-methylpyrazol-3-yl)ethenyl]hept-3-en-1-amine
SMILESC=C(NCC/C(=C/CCC)c1cc(Cl)ccc1C)c1ccnn1C
InChIInChI=1S/C20H26ClN3/c1-5-6-7-17(19-14-18(21)9-8-15(19)2)10-12-22-16(3)20-11-13-23-24(20)4/h7-9,11,13-14,22H,3,5-6,10,12H2,1-2,4H3/b17-7-
InChIKeyKXKLDBHTANVUGU-IDUWFGFVSA-N
MW343.90 g/mol
LogP5.22
Rot. Bonds8

About (Z)-3-(5-chloro-2-methylphenyl)-N-[1-(2-methylpyrazol-3-yl)ethenyl]hept-3-en-1-amine

(Z)-3-(5-chloro-2-methylphenyl)-N-[1-(2-methylpyrazol-3-yl)ethenyl]hept-3-en-1-amine (PubChem CID 70209959) has the molecular formula C20H26ClN3 and a molecular weight of 343.90 g/mol. Its IUPAC name is (Z)-3-(5-chloro-2-methylphenyl)-N-[1-(2-methylpyrazol-3-yl)ethenyl]hept-3-en-1-amine.

Molecular Properties

Compound Name(Z)-3-(5-chloro-2-methylphenyl)-N-[1-(2-methylpyrazol-3-yl)ethenyl]hept-3-en-1-amine
PubChem CID70209959
Molecular FormulaC20H26ClN3
Molecular Weight343.90 g/mol
Exact Mass343.18
IUPAC Name(Z)-3-(5-chloro-2-methylphenyl)-N-[1-(2-methylpyrazol-3-yl)ethenyl]hept-3-en-1-amine
SMILESC=C(NCC/C(=C/CCC)c1cc(Cl)ccc1C)c1ccnn1C
InChIInChI=1S/C20H26ClN3/c1-5-6-7-17(19-14-18(21)9-8-15(19)2)10-12-22-16(3)20-11-13-23-24(20)4/h7-9,11,13-14,22H,3,5-6,10,12H2,1-2,4H3/b17-7-
InChIKeyKXKLDBHTANVUGU-IDUWFGFVSA-N
XLogP5.22
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.90
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(5-chloro-2-methylphenyl)-N-[1-(2-methylpyrazol-3-yl)ethenyl]hept-3-en-1-amine?
The IUPAC name of (Z)-3-(5-chloro-2-methylphenyl)-N-[1-(2-methylpyrazol-3-yl)ethenyl]hept-3-en-1-amine (CID 70209959) is (Z)-3-(5-chloro-2-methylphenyl)-N-[1-(2-methylpyrazol-3-yl)ethenyl]hept-3-en-1-amine.
What is the SMILES notation for (Z)-3-(5-chloro-2-methylphenyl)-N-[1-(2-methylpyrazol-3-yl)ethenyl]hept-3-en-1-amine?
The canonical SMILES for (Z)-3-(5-chloro-2-methylphenyl)-N-[1-(2-methylpyrazol-3-yl)ethenyl]hept-3-en-1-amine is C=C(NCC/C(=C/CCC)c1cc(Cl)ccc1C)c1ccnn1C.
What is the InChIKey of (Z)-3-(5-chloro-2-methylphenyl)-N-[1-(2-methylpyrazol-3-yl)ethenyl]hept-3-en-1-amine?
The InChIKey is KXKLDBHTANVUGU-IDUWFGFVSA-N. The full InChI is InChI=1S/C20H26ClN3/c1-5-6-7-17(19-14-18(21)9-8-15(19)2)10-12-22-16(3)20-11-13-23-24(20)4/h7-9,11,13-14,22H,3,5-6,10,12H2,1-2,4H3/b17-7-.
What are the key properties of (Z)-3-(5-chloro-2-methylphenyl)-N-[1-(2-methylpyrazol-3-yl)ethenyl]hept-3-en-1-amine?
(Z)-3-(5-chloro-2-methylphenyl)-N-[1-(2-methylpyrazol-3-yl)ethenyl]hept-3-en-1-amine has a molecular weight of 343.90 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(5-chloro-2-methylphenyl)-N-[1-(2-methylpyrazol-3-yl)ethenyl]hept-3-en-1-amine is sourced from PubChem (CID 70209959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).